Carbon monoxide MgO from dispersed solids to single crystals: A review and new advances

Progress in Surface Science

Volumn 76, Issue 3-5, 2004, Pages 71-146

  Spoto, G ^a   Gribov, E N ^a   Ricchiardi, G ^a   Damin, A ^a   Scarano, D ^a   Bordiga, S ^a   Lamberti, C ^a   Zecchina, A ^a  

^a NONE

Author keywords

Ab initio computations; Adsorption at surfaces; Adsorption enthalpy; CO; FTIR; In situ spectroscopy; MgO; Photoluminescence spectroscopy; Reflectance spectroscopy; TDS; TEM

Indexed keywords

ADSORPTION; CARBON MONOXIDE; DATA REDUCTION; INFRARED SPECTROSCOPY; PHOTOLUMINESCENCE; SIGNAL TO NOISE RATIO; SINGLE CRYSTALS; SINTERING; SURFACE PROPERTIES; THIN FILMS; TRANSMISSION ELECTRON MICROSCOPY;

BRUCITE PLANES; COMPLEX INTERACTIONS; CUBIC STRUCTURES; SURFACE STRUCTURES;

MAGNESIA;

EID: 4644294730     PISSN: 00796816     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progsurf.2004.05.014     Document Type: Review

References (286)

1. V.E. Henrich The surfaces of metal oxides Rep. Prog. Phys. 48 1985 1481 1542
2. V.E. Henrich, and P.A. Cox The Surface Science of Metal Oxides 1994 Cambridge University Press Cambridge
3. M.A. Barteau Organic reactions at well-defined oxide surfaces Chem. Rev. 96 1996 1413 1430
4. M.A. Barteau, and J.M. Vohs G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis 1997 Wiley-VCH Weinheim 873 888
5. C. Xu, and D.W. Goodman G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis 1997 Wiley-VCH Weinheim 826 838
6. H.-J. Freund Adsorption of gases on complex solid surfaces Angew. Chem. Int. Edit. 36 1997 452 475
7. H.J. Freund Introductory Lecture: Oxide surfaces Faraday Discuss. 114 1999 1 31
8. H.J. Freund, M. Bäumer, and H. Kuhlenbeck Catalysis and surface science: what do we learn from studies of oxides-supported cluster model systems? Adv. Catal. 45 2000 334 384
9. A. Zecchina, D. Scarano, S. Bordiga, G. Ricchiardi, G. Spoto, and F. Geobaldo IR studies of CO and NO adsorbed on well characterized oxide single microcrystals Catal. Today 27 1996 403 435
10. A. Zecchina, D. Scarano, and S. Bordiga G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis 1997 Wiley-VCH Weinheim 838 845
11. A. Zecchina, D. Scarano, S. Bordiga, G. Spoto, and C. Lamberti Surface structures of oxides and halides and their relationships to catalytic properties Adv. Catal. 46 2001 265 397
12. R.L. Nelson, and J.W. Hale Electronic spectra of the surfaces of alkaline earth oxides Discuss. Faraday Soc. 52 1971 77 88
13. A. Zecchina, and F.S. Stone Reflectance spectra of CO chemisorbed on MgO, and evidence for the formation of cyclic adsorbed species J. Chem. Soc. Chem. Comm. 1974 582 584
14. A.J. Tench, and G.T. Pott Surface states in some alkaline earth oxides Chem. Phys. Lett. 26 1974 590 592
15. A. Zecchina, M.G. Lofthouse, and F.S. Stone Reflectance spectra of surface states in magnesium oxide and calcium oxide J. Chem. Soc. Faraday Trans. I 71 1975 1476 1490
16. A. Zecchina, and F.S. Stone Reflectance spectra of surface states in strontium oxide and barium oxide J. Chem. Soc. Faraday Trans. I 72 1976 2364 2374
17. S. Coluccia, A.M. Deane, and A.J. Tench Photoluminescent spectra of surface states in alkaline earth oxides J. Chem. Soc. Faraday Trans. I 74 1978 2913 2922
18. E. Garrone, A. Zecchina, and F.S. Stone An experimental and theoretical evaluation of surface states in MgO and other alkaline earth oxides Philos. Mag. B 42 1980 683 703
19. S. Coluccia Surface structure and energy transfer on oxides investigated by photoluminescence spectroscopy Stud. Surf. Sci. Catal. 21 1985 59 70
20. A. Zecchina, and D. Scarano Electronic and vibrational states at the surface of ionic and covalent solids Stud. Surf. Sci. Catal. 21 1985 71 81
21. E. Garrone, and F.S. Stone UV diffuse reflectance spectra of ammonia adsorbed on alkaline earth oxides and analogy with charge-transfer-to solvent-spectra Stud. Surf. Sci. Catal. 21 1985 97 107
22. E. Garrone, and E. Giamello The interaction of CO and NO at the surface of MgO: an IR and ESR study Stud. Surf. Sci. Catal. 21 1985 225 233
23. A. Zecchina, and F.S. Stone Adsorption and reaction of pyridine on alkali earth oxides as studied by UV-Visible diffuse reflectance spectroscopy J. Catal. 101 1986 227 237
24. 2 interaction at MgO and CaO surfaces J. Chem. Soc. Faraday Trans. I 83 1987 1237 1251
25. V.E. Henrich, G. Dresselhaus, and H.T. Zeigner Observation of excitonic surface states on MgO-Stark-model interpretation Phys. Rev. Lett. 36 1976 158 161
26. V.E. Henrich, G. Dresselhaus, and H.T. Zeigner Observation of excitonic surface states on MgO-Stark-model interpretation (Erratum) Phys. Rev. Lett. 38 1977 872
27. S. Coluccia, E. Garrone, E. Guglielminotti, and A. Zecchina Infrared study of carbon monoxide adsorption on calcium and strontium oxides J. Chem. Soc. Faraday Trans. I 77 1981 1063 1073
28. S. Coluccia, and A.J. Tench Formation of surface states on strontium oxide powders J. Chem. Soc. Faraday Trans. I 79 1983 1881 1889
29. R.J. Zollweg Structure in optical absorption of barium oxide films Phys. Rev. 97 1955 288 290
30. R.J. Zollweg Optical absorption and photoemission of barium and strontium oxides, sulfides, selenides, and tellurides Phys. Rev. 111 1958 113 119
31. G.H. Reiling, and E.B. Hensley Fundamental optical absorption in magnesium oxide Phys. Rev. 112 1958 1106 1111
32. G.A. Saum, and E.B. Hensley Fundamental optical absorption in the IIA-VIB compounds Phys. Rev. 113 1959 1019 1022
33. H.H. Glascock Jr., and E.B. Hensley Fundamental optical absorption, electrical conductivity, and thermoelectric power of calcium oxide Phys. Rev. 131 1963 649 652
34. R.C. Whited, and W.C. Walker Exciton and interband spectra of crystalline CaO Phys. Rev. 188 1969 1380 1384
35. R.C. Whited, and W.C. Walker Exciton spectra of CaO and MgO Phys. Rev. Lett. 22 1969 1428 1430
36. J.D. Levine, and P. Mark Theory and observation of intrinsic surface states on ionic crystals Phys. Rev. 144 1966 751 763
37. P. Mark Chemisorption states of ionic lattices J. Phys. Chem. Solids 29 1968 689 697
38. A. Zecchina, and F.S. Stone Reflectance spectra of carbon monoxide adsorbed on alkaline earth oxides J. Chem. Soc. Faraday Trans. I 74 1978 2278 2292
39. S. Coluccia, A.J. Tench, and R.L. Segall Surface structure and surface states in magnesium oxide powders J. Chem. Soc. Faraday Trans. I 75 1979 1769 1779
40. S. Coluccia, A. Barton, and A.J. Tench Reactivity of low-coordination sites in the surface of magnesium oxide J. Chem. Soc. Faraday Trans. I 77 1981 2007 2203
41. M. Anpo, Y. Yamada, Y. Kubokawa, S. Coluccia, A. Zecchina, and M. Che Photoluminescence properties of MgO powders with coordinatively unsaturated surface ions J. Chem. Soc. Faraday Trans. I 84 1988 751 764
42. M. Che, and A.J. Tench Characterization and reactivity of molecular oxygen species on oxide surfaces Adv. Catal. 31 1982 78 133
43. M. Che, and A.J. Tench Characterization and reactivity of molecular oxygen species on oxide surfaces Adv. Catal. 32 1983 1 148
44. M. Anpo, and M. Che Application of photoluminescence techniques to the characterization of solid surfaces in relation to adsorption, catalysis and photocatalysis Adv. Catal. 44 1999 119 257
45. E. Escalona Platero, D. Scarano, G. Spoto, and A. Zecchina Dipole coupling and chemical shifts of CO and NO adsorbed on oxides and halides with rock-salt structure Faraday Discuss. Chem. Soc. 80 1985 183 194
46. E. Escalona Platero, S. Coluccia, and A. Zecchina Dipole coupling and chemical shifts in CO overlayers adsorbed on NiO Surf. Sci. 171 1986 465 482
47. E. Escalona Platero, D. Scarano, A. Zecchina, G. Meneghini, and R. De Franceschi Highly sintered nickel oxide: Surface morphology and FTIR investigation of CO adsorbed at low temperature Surf. Sci. 350 1996 113 122
48. D. Scarano, G. Spoto, S. Bordiga, S. Coluccia, and A. Zecchina CO adsorption at 77 K on CoO/MgO and NiO/MgO solid-solutions: a Fourier-transform infrared study J. Chem. Soc. Faraday Trans. 88 1992 291 296
49. 2 and CO chemisorption on MgO surfaces Surf. Sci. 117 1982 571 580
50. E.A. Colbourn, and W.C. Mackrodt A theoretical study of CO chemisorption at {0 0 1} surfaces of non-defective and doped MgO Surf. Sci. 143 1984 391 410
51. R. Dovesi, R. Orlando, F. Ricca, and C. Roetti CO adsorption on MgO crystals: Hartree-Fock calculations for regular adlayers on a (0 0 1) lattice plane Surf. Sci. 186 1987 267 278
52. C. Pisani, R. Dovesi, R. Nada, and S. Tamiro Ab initio Hartree-Fock perturbed-cluster treatment of local chemisorption. Isolated carbon monoxide on a periodic MgO(1 0 0) substrate Surf. Sci. 216 1989 489 504
53. G. Pacchioni, G. Cogliandro, and P.S. Bagus Molecular-orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface Int. J. Quant. Chem. 42 1992 1115 1139
54. G. Pacchioni, T. Minerva, and P.S. Bagus Chemisorption of CO on defect sites of MgO Surf. Sci. 275 1992 450 458
55. E.A. Colbourn Computer-simulation of defects and reactions at oxide surfaces Surf. Sci. Rep. 15 1992 281 319
56. 4 cluster J. Chem. Phys. 97 1992 6871 6879
57. K.M. Neyman, and N. Rösch CO bonding and vibrational-modes on a perfect MgO (0 0 1) surface-LCGTO-LDF model cluster investigation Chem. Phys. 168 1992 267 280
58. K.M. Neyman, and N. Rösch Bonding and vibrations of CO molecules adsorbed at transition-metal impurity sites on the MgO(0 0 1) surface-a density-functional model cluster study Chem. Phys. 177 1993 561 570
59. K.M. Neyman, and N. Rösch Bonding and vibration of CO molecules adsorbed on low-coordinated surface sites of MgO-a LCGTO-LDF cluster investigation Surf. Sci. 297 1993 223 234
60. K. Sawabe, N. Koga, K. Morokuma, and Y. Iwasawa An ab initio molecular-orbital study on adsorption at the MgO surface. 2. Site dependence of hydrogen chemisorption on the (MgO)(4,6,8) clusters J. Chem. Phys. 101 1994 4819 4825
61. G. Pacchioni, K.M. Neyman, and N. Rösch CO adsorption on the (0 0 1)-surface of MgO-a comparison of Hartree-Fock and local-density functional results J. Electron Spectrosc. Relat. Phenom. 69 1994 13 21
62. M.A. Nygren, L.G.M. Pettersson, Z. Barandiarán, and L. Seijo Bonding between CO and the MgO(0 0 1) surface-a modified picture J. Chem. Phys. 100 1994 2010 2018
63. H. Kobayashi, D.R. Salahub, and T. Ito Density functional study on the reaction of CO molecules with MgO surfaces Catal. Today 23 1995 357 364
64. J.A. Mejías, A.M. Márquez, J. Fernández Sanz, M. Fernández-García, J.M. Ricart, C. Sousa, and F. Illas On modeling the interaction of CO on the MgO(1 0 0) surface Surf. Sci. 327 1995 59 73
65. K.M. Neyman, S.P. Ruzankin, and N. Rösch Adsorption of CO molecules on a MgO(0 0 1) surface. Model cluster density-functional study employing a gradient-corrected potential Chem. Phys. Lett. 246 1995 546 554
66. M.A. Nygren, and L.G.M. Pettersson Comparing ab initio computed energetics with thermal experiments in surface science: CO/MgO(0 0 1) J. Chem. Phys. 105 1996 9339 9348
67. T. Tashiro, J. Ito, R.B. Sim, K. Miyazawa, E. Hamada, K. Toi, H. Kobayashi, and T. Ito Adsorption of CO on MgO surface-characterization of adsorbed species J. Phys. Chem. 99 1995 6115 6122
68. Y. Aray, and R.F.W. Bader Requirements for activation of surface oxygen atoms in MgO using the Laplacian of the electron density Surf. Sci. 351 1996 233 249
69. C. Minot, M.A. VanHove, and J.P. Biberian Theory of CO adsorption on MgO(1 0 0): the influence of intermolecular interactions on the CO orientation Surf. Sci. 346 1996 283 293
70. I.V. Yudanov, V.A. Nasluzov, K.M. Neyman, and N. Rösch Density functional cluster description of ionic materials: improved boundary conditions for MgO clusters with the help of cation model potentials Int. J. Quantum Chem. 65 1997 975 986
71. A.G. Pelmenschikov, G. Morosi, A. Gamba, and S. Coluccia Unimportance of the surrounding lattice in the adsorption of CO on low-coordinated Mg sites of MgO J. Phys. Chem. B 102 1998 2226 2231
72. F. Illas, G. Pacchioni, A.G. Pelmenschikov, L.G.M. Pettersson, R. Dovesi, C. Pisani, K.M. Neyman, and N. Rösch First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(0 0 1)-comment Chem. Phys. Lett. 306 1999 202 204
73. X. Lu, X. Xu, N.Q. Wang, and Q. Zhang A quantum chemical study of the NO/MgO chemisorption system: hybrid B3LYP calculations on NO/(MgO)(n) (n = 4, 6, 8) model systems Chem. Phys. Lett. 300 1999 109 117
74. Y. Yanagisawa, K. Kuramoto, and S. Yamabe Three types of adsorptions of nitric oxide on the MgO surface J. Phys. Chem. B 103 1999 11078 11085
75. X. Lu, X. Xu, N.Q. Wang, and Q.N. Zhang Chemisorption of CO at strongly basic sites of MgO solid: a theoretical study J. Phys. Chem. B 104 2000 10024 10031
76. G. Pacchioni Quantum chemistry of oxide surfaces: from CO chemisorption to the identification of the structure and nature of point defects on MgO Surf. Rev. Lett. 7 2000 277 306
77. A. Damin, R. Dovesi, A. Zecchina, and P. Ugliengo CO/MgO(0 0 1) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study Surf. Sci. 479 2001 255 272
78. M. Sgroi, C. Pisani, and M. Busso Ab initio density functional simulation of structural and electronic properties of MgO ultra-thin adlayers on the Ag surface (0 0 1) Thin Solid Films 400 2001 64 70
79. 2 molecules and paramagnetic oxygen vacancies on the MgO surface Surf. Sci. 479 2001 83 97
80. C. Di Valentin, G. Pacchioni, M. Chiesa, E. Giamello, S. Abbet, and U. Heiz NO monomers on MgO powders and thin films J. Phys. Chem. B 106 2002 1637 1645
81. P. Ugliengo, and A. Damin Are dispersive forces relevant for CO adsorption on the MgO(0 0 1) surface? Chem. Phys. Lett. 366 2002 683 690
82. C. Giovanardi, A. Di Bona, T.S. Moia, S. Valeri, C. Pisani, M. Sgroi, and M. Busso Experimental and theoretical study of the MgO/Ag(0 0 1) interface Surf. Sci. 505 2002 L209 L214
83. D. Ricci, C. Di Valentin, G. Pacchioni, P.V. Sushko, A.L. Shluger, and E. Giamello Paramagnetic defect centers at the MgO surface. An alternative model to oxygen vacancies J. Am. Chem. Soc. 125 2003 738 747
84. 2, nitrite, and nitrate on MgO terraces Surf. Sci. 546 2003 75 86
85. G. Ertl Oscillatory kinetics and spatio-temporal self-organization in reactions at solid-surfaces Science 254 1991 1750 1755
86. C. Xu, C.A. Estrada, and D.W. Goodman New approach to high-resolution electron-energy-loss spectroscopy of polar materials: Studies of water and methanol adsorption on ultrathin MgO(1 0 0) films Phys. Rev. Lett. 67 1991 2910 2913
87. P. Audibert, M. Sidoumou, and J. Suzanne CO adsorbed on MgO(1 0 0): a high resolution LEED study Surf. Sci. 273 1992 L467 L471
88. J.W. He, C.A. Estrada, J.S. Corneille, M.C. Wu, and D.W. Goodman CO adsorption on ultrathin MgO films grown on a Mo(1 0 0) surface: an IRAS study Surf. Sci. 261 1992 164 170
89. J.W. He, J.S. Corneille, C.A. Estrada, M.C. Wu, and D.W. Goodman CO interaction with ultrathin MgO films on a Mo(1 0 0) surface studied by infrared reflection absorption-spectroscopy, temperature programmed desorption, and X-ray photoelectron-spectroscopy J. Vac. Sci. Technol. A 10 1992 2248 2252
90. X. Xu, W.S. Oh, and D.W. Goodman Interfacial reactions between oxide films and refractory metal substrates Langmuir 12 1996 4877 4881
91. C. Xu, and D.W. Goodman Structure and geometry of water adsorbed on the MgO(1 0 0) surface Chem. Phys. Lett. 265 1997 341 346
92. R. Gerlach, A. Glebov, G. Lange, J.P. Toennies, and H. Weiss Structure and dynamics of CO/MgO(0 0 1): a helium atom scattering study Surf. Sci. 331-333 1995 1490 1495
93. J. Heidberg, M. Kandel, D. Meine, and U. Wildt The monolayer CO adsorbed on MgO(1 0 0) detected by polarization infrared spectroscopy Surf. Sci. 331-333 1995 1467 1472
94. C. Noguera Physics and Chemistry at Oxide Surface 1996 Cambridge University Press Cambridge
95. Y. Iwasawa G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis 1997 VCH Weinheim 853 873
96. J. Wollschläger, D. Erdös, and K.M. Schröder The formation of mosaics during the reactive growth of MgO films on Ag(1 0 0) Surf. Sci. 402-404 1998 272 276
97. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Härtel, H. Kuhlenbeck, and H.J. Freund TDS study of the bonding of CO and NO to vacuum-cleaved NiO(1 0 0) Surf. Sci. 423 1999 90 98
98. S. Schintke, S. Messerli, M. Pivetta, F. Patthey, L. Libioulle, M. Stengel, A. De Vita, and W.D. Schneider Insulator at the ultrathin limit: MgO on Ag(0 0 1) Phys. Rev. Lett. 87 2001 276801
99. H. Idriss, and M.A. Barteau Active sites on oxides: from single crystals to catalysts Adv. Catal. 45 2000 261 331
100. J. Wollschlager, D. Erdos, H. Goldbach, R. Hopken, and K.M. Schroder Growth of NiO and MgO films on Ag(1 0 0) Thin Solid Films 400 2001 1 8
101. S. Altieri, L.H. Tjeng, and G.A. Sawatzky Electronic structure and chemical reactivity of oxide-metal interfaces: MgO(1 0 0)/Ag(1 0 0) Phys. Rev. B 61 2000 16948 16955
102. S. Altieri, L.H. Tjeng, and G.A. Sawatzky Ultrathin oxide films on metals: new physics and new chemistry? Thin Solid Films 400 2001 9 15
103. S. Valeri, S. Altieri, A. di Bona, C. Giovanardi, and T.S. Moia Structural study of thin MgO layers on Ag(0 0 1) prepared by either MBE or sputter deposition Thin Solid Films 400 2001 16 21
104. S. Valeri, S. Altieri, U. del Pennino, A. di Bona, P. Luches, and A. Rota Scanning tunnelling microscopy of MgO ultrathin films on Ag(0 0 1) Phys. Rev. B 65 2002 245410
105. S. Valeri, S. Altieri, A. di Bona, P. Luches, C. Giovanardi, and T.S. Moia Thickness-dependent strain in epitaxial MgO layers on Ag(0 0 1) Surf. Sci. 507-510 2002 311 317
106. M. Kiguchi, T. Goto, K. Saiki, T. Sasaki, Y. Iwasawa, and A. Koma Atomic and electronic structures of MgO/Ag(0 0 1) heterointerfaces Surf. Sci. 512 2002 97 106
107. P. Luches, S. D'Addato, S. Valeri, E. Groppo, C. Prestipino, C. Lamberti, and F. Boscherini X-ray absorption study at the Mg and O K-edges of ultrathin MgO epilayers on Ag(0 0 1) Phys. Rev. B 69 2004 045412
108. P. Luches, E. Groppo, S. D'Addato, C. Lamberti, C. Prestipino, S. Valeri, F. Boscherini, NiO and MgO ultrathin films by polarization dependent XAS, Surf. Sci., in press
109. 17O J. Chem. Soc. Faraday Trans. I 73 1977 1324 1328
110. S. Furuyama, H. Fujii, M. Kawamura, and T. Morimoto Physisorption of nitric oxide, carbon monoxide, nitrogen, and oxygen by magnesium oxide powder J. Phys. Chem. 82 1978 1028 1032
111. - Formation on magnesium oxide J. Catal. 62 1980 396 400
112. F. Boccuzzi, S. Coluccia, G. Ghiotti, and A. Zecchina Influence of surface relaxation on the IR spectrum of microcrystalline MgO Chem. Phys. Lett. 78 1981 388 391
113. E.A. Paukshtis, R.I. Soltanov, and N.E. Yurchenko Determination of the strength of aprotic acidic centers on catalyst surfaces from the IR spectra of adsorbed carbon monoxide Reaction Kinet. Catal. Lett. 16 1981 93 96
114. S. Coluccia, F. Boccuzzi, G. Ghiotti, and C. Morterra Infrared study of hydrogen adsorption on MgO, CaO and SrO J. Chem. Soc. Faraday Trans. I 78 1982 2111 2119
115. S. Coluccia, E. Garrone, and E. Borello Infrared spectroscopy study of molecular and dissociative adsorption of ammonia on magnesium oxide MgO, CaO and SrO calcium oxide and strontium oxide J. Chem. Soc. Faraday Trans. I 79 1983 607 613
116. A. Zecchina, E. Garrone, and E. Guglielminotti G.C. Bond G. Webb Catalysis 1983 The Royal Society of Chemistry London 90 143
117. E.A. Paukshtis, and N.E. Yurchenko Use of IR spectroscopy for studying acid-base properties of heterogeneous catalysts Russ. Chem. Rev. 52 1983 426 454
118. 2- paramagnetic species by the interaction of CO and NO on the surface of MgO J. Chem. Soc. Faraday Trans. I 80 1984 2723 2735
119. E. Escalona Platero, G. Spoto, and A. Zecchina Spectroscopic study of NO adsorption on magnesium oxide, nickel oxide and their solid solutions J. Chem. Soc. Faraday Trans. I 81 1985 1283 1294
120. E. Borello, S. Coluccia, and A. Zecchina Infrared emission study of the reaction of CO with ammonia preadsorbed on MgO J. Catal. 93 1985 331 339
121. A. Zecchina, S. Coluccia, and C. Morterra Infrared spectra of molecules adsorbed on oxide surfaces Appl. Spectrosc. Rev. 21 1985 259 310
122. E. Escalona Platero, and A. Zecchina IR-spectroscopic investigation of ethylene oxide adsorption and polymerization on MgO J. Catal. 104 1987 299 306
123. 2- radical ion Z. Phys. Chem. Neue Folge 152 1987 284 298
124. S. Coluccia, L. Marchese, S. Lavagnino, and M. Ampo Hydroxyls on the surface of MgO powders Spectrochim. Acta A 43 1987 1573 1576
125. 3 and primary amines on MgO Spectrochim. Acta A 43 1987 1567 1571
126. M.I. Zaki, and H. Knözinger Characterization of oxide surfaces by adsorption of carbon monoxide-a low temperature infrared spectroscopy study Spectrochim. Acta A 43 1987 1455 1459
127. S. Coluccia, S. Lavagnino, and L. Marchese The hydroxylated surface of MgO powders and the formation of surface sites Mater. Chem. Phys. 18 1988 455 464
128. A. Zecchina, S. Coluccia, G. Spoto, D. Scarano, and L. Marchese Revisiting MgO-CO surface chemistry: an IR investigation J. Chem. Soc. Faraday Trans. 86 1990 703 709
129. R. Echterhoff, and E. Knözinger FTIR spectroscopic characterization of the adsorption and desorption of ammonia on MgO surfaces Surf. Sci. 230 1990 237 244
130. L. Marchese, S. Coluccia, G. Martra, E. Giamello, and A. Zecchina Novel dimeric species produced by CO interaction with surface F-type centers on Mg-doped MgO-an IR-study Mater. Chem. Phys. 29 1991 437 445
131. L. Marchese, S. Coluccia, and M.G.A. Zecchina Dynamic and static interactions in CO layers adsorbed on MgO smoke (1 0 0) facelets-a FTIR and HRTEM study Surf. Sci. 269-270 1992 135 140
132. A. Zecchina, and C. Otero Areán Structure and reactivity of surface species obtained by interaction of organometallic compounds with oxidic surfaces-IR studies Catal. Rev. Sci. Eng. 35 1993 261 317
133. - radical-anion J. Chem. Soc. Faraday Trans. 89 1993 3715 3722
134. E. Knözinger, K.H. Jacob, and P. Hofmann Adsorption of hydrogen on highly dispersed MgO J. Chem. Soc. Faraday Trans. 89 1993 1101 1107
135. E. Knözinger, K.-H. Jacob, S. Singh, and P. Hofmann Hydroxyl-groups as IR active surface probes on MgO crystallites Surf. Sci. 290 1993 388 402
136. C. Li, G. Li, and Q. Xin FT-IR spectroscopic studies of methane adsorption on magnesium oxide J. Phys. Chem. 98 1994 1933 1938
137. H. Knözinger G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis 1997 Wiley-VCH Whenheim 707 732
138. 2 chemisorption and consecutive UV stimulated surface reactions on nanostructured MgO Phys. Chem. Chem. Phys. 1 1999 713 721
139. O. Diwald, E. Knözinger, and G. Martra Surface color centers as novel hydrogen bond acceptors J. Chem. Phys. 111 1999 6668 6670
140. M. Sterrer, O. Diwald, and E. Knözinger Vacancies and electron deficient surface anions on the surface of MgO nanoparticles J. Phys. Chem. B 104 2000 3601 3607
141. 2 Catal. Today 70 2001 121 130
142. G. Berlier, T. Yamamoto, G. Spoto, C. Lamberti, E. Gribov, and A. Zecchina IR spectra of ozone adsorbed on MgO Phys. Chem. Chem. Phys. 4 2002 3872 3875
143. - surface adsorbed radical ion J. Phys. Chem. B 105 2001 497 505
144. 2- adsorbed on the MgO surface J. Chem. Phys. 116 2002 4266 4274
145. 2O on MgO thin films J. Phys. Chem. B 106 2002 7666 7673
146. C. Di Valentin, A. Del Vitto, G. Pacchioni, S. Abbet, A.S. Worz, K. Judai, and U. Heiz Chemisorption and reactivity of methanol on MgO thin films J. Phys. Chem. B 106 2002 11961 11969
147. - radical anions on polycrystalline MgO Surf. Sci. 521 2002 104 116
148. O. Diwald, M. Sterrer, E. Knözinger, P.V. Sushko, and A.L. Shluger Wavelength selective excitation of surface oxygen anions on highly dispersed MgO J. Chem. Phys. 116 2002 1707 1712
149. O. Diwald, and E. Knözinger Intermolecular electron transfer on the surface of MgO nanoparticles J. Phys. Chem. B 106 2002 3495 3502
150. M. Sterrer, O. Diwald, E. Knözinger, P.V. Sushko, and A.L. Shluger Energies and dynamics of photoinduced electron and hole processes on MgO powders J. Phys. Chem. B 106 2002 12478 12482
151. - at the surface of MgO monitored by EPR spectroscopy. Towards a site specific discrimination of polycrystalline oxide surfaces Surf. Sci. 527 2003 80 88
152. S. Brazzelli, C. Di Valentin, G. Pacchioni, E. Giamello, and M. Chiesa Alkali metal doping of MgO: mechanisms of formation of paramagnetic surface centers J. Phys. Chem. B 107 2003 8498 8506
153. M. Chiesa, M.C. Paganini, E. Giamello, C. Di Valentin, and G. Pacchioni First evidence of a single-ion electron trap at the surface of an ionic oxide Angew. Chem. Int. Edit. 42 2003 1759 1761
154. 2 chemisorption J. Am. Chem. Soc. 125 2003 195 199
155. H. Kölbel, M. Ralek, and P. Jiru Infrared spectra of the adsorption complexes of magnesium oxide carbon monoxides Z. Naturforsch. A 25 1970 670 675
156. R.S.C. Smart, T. Slager, L.H. Little, and R.G. Greenler Carbon monoxide adsorption on magnesium oxide J. Phys. Chem. 77 1973 1019 1023
157. E. Guglielminotti, S. Coluccia, E. Garrone, L. Cerruti, and A. Zecchina Infrared study of CO adsorption on magnesium oxide J. Chem. Soc. Faraday Trans. I 75 1979 96 108
158. S. Coluccia, M. Baricco, L. Marchese, G. Martra, and A. Zecchina Surface morphology and reactivity towards CO of MgO particles: FTIR and HRTEM studies Spectrochim. Acta A 49 1993 1289 1298
159. S. Coluccia, and L. Marchese Surface sites of microcrystals: coordination and reactivity Catal. Today 41 1998 229 238
160. 3 Surf. Sci. 421 1999 176 190
161. E. Escalona Platero, B. Fubini, and A. Zecchina Nitric oxide adsorption on NiO: an infrared and calorimetric study Surf. Sci. 179 1987 404 424
162. A. Zecchina, C. Lamberti, and S. Bordiga Surface acidity and basicity: General concepts Catal. Today 41 1998 169 177
163. 2+(CO) complexes on the (0 0 1) surfaces of polycrystalline and single crystal MgO Surf. Sci. 540 2003 L605 L610
164. M.A. Babaeva, D.S. Bystrov, A.Y. Kovaligia, and A.A. Tsyganenko CO interaction with the surface of thermally activated CaO and MgO J. Catal. 123 1990 396 416
165. J. Yoshinobu, T.H. Ballinger, Z. Xu, H.J. Jänsch, M.I. Zaki, X. J, and J.J.T. Yates Ultraviolet photodesorption of CO from NiO as measured by infrared-spectroscopy Surf. Sci. 255 1991 295 302
166. T. Ito, H. Kobayashi, and T. Tashiro Roles of low-coordinated surface ions in adsorption of gases on MgO Il Nuovo Cimento 19 1997 1695 1705
167. 2 using FTIR spectroscopy Appl. Catal. A: General 207 2001 211 219
168. C. Otero Areán, A.A. Tsyganenko, E. Escalona Platero, E. Garrone, and A. Zecchina Two coordination modes of CO in zeolites: a temperature- dependent equilibrium Angew. Chem. Int. Edit. 37 1998 3161 3163
169. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Hártel, H. Kuhlenbeck, and H.J. Freund Thermodesorption of CO and NO from vacuum-cleaved NiO(1 0 0) and MgO(1 0 0) Phys. Stat. Sol. A 173 1999 93 100
170. M.C. Gallagher, M.S. Fyfield, J.P. Cowin, and S.A. Joyce Imaging insulating oxides-scanning-tunneling-microscopy of ultrathin MgO films on Mo(0 0 1) Surf. Sci. 339 1995 L909 L913
171. C. Lamberti The use of synchrotron radiation techniques in the characterization of strained semiconductor heterostructures and thin films Surf. Sci. Rep. 53 2004 1 197
172. M.C. Wu, J.S. Corneille, C.A. Estrada, J.W. He, and D.W. Goodman Synthesis and characterization of ultra-thin MgO films on Mo(1 0 0) Chem. Phys. Lett. 182 1991 472 478
173. M.-C. Wu, C.M. Truong, and D.W. Goodman Electron-energy-loss-spectroscopy studies of thermally generated defects in pure and lithium-doped MgO(1 0 0) films on Mo(1 0 0) Phys. Rev. B 46 1992 12688 12694
174. M.-C. Wu, C.M. Truong, D. Coulter, and D.W. Goodman Role of F-centers in the oxidative coupling of methane to ethane over Li-promoted MgO catalysts J. Am. Chem. Soc. 114 1992 7565 7567
175. J.S. Corneille, J.W. He, and D.W. Goodman XPS characterization of ultra-thin MgO films on a Mo(1 0 0) surface Surf. Sci. 306 1994 269 278
176. J. Wollschlager, J. Viernow, C. Tegenkamp, D. Erdos, K.M. Schroder, and H. Pfnur Stoichiometry and morphology of MgO films grown reactively on Ag(1 0 0) Appl. Surf. Sci. 142 1999 129 134
177. D. Peterka, C. Tegenkamp, K.M. Schroder, W. Ernst, and H. Pfnur Oxygen surplus and oxygen vacancies on the surface of epitaxial MgO layers grown on Ag(1 0 0) Surf. Sci. 431 1999 146 155
178. P. Luches, E. Groppo, C. Prestipino, C. Lamberti, C. Giovanardi, and F. Boscherini Ni atomic environment in epitaxial NiO layers on Ag(0 0 1) Nucl. Instr. Meth. B 200 2003 371 375
179. E. Groppo, C. Prestipino, C. Lamberti, P. Luches, C. Giovanardi, and F. Boscherini Growth of NiO on Ag(0 0 1): atomic environment, strain, and interface relaxations studied by polarization dependent extended X-ray absorption fine structure J. Phys. Chem. B 107 2003 4597 4606
180. C. Lamberti, E. Groppo, C. Prestipino, S. Casassa, A.M. Ferrari, C. Pisani, C. Giovanardi, P. Luches, S. Valeri, and F. Boscherini Oxide/metal interface distance and epitaxial strain in the NiO/Ag(0 0 1)system Phys. Rev. Lett. 91 2003 046101
181. E. Groppo, C. Prestipino, C. Lamberti, R. Carboni, F. Boscherini, P. Luches, S. Valeri, S. D'Addato, O K-edge X-ray absorption study of ultrathin NiO epilayers deposited in-situ on Ag(0 0 1), Phys. Rev. B, in press
182. S. Utamapanya, K.J. Klabunde, and J.R. Schlup Nanoscale metal-oxide particles clusters as chemical reagents-synthesis and properties of ultrahigh surface-area magnesium-hydroxide and magnesium-oxide Chem. Mater. 3 1991 175 181
183. M. Atteya, and K.J. Klabunde Nanoscale metal-oxide particles as chemical reagents-heats of adsorption of heteroatom-containing organics on heat-treated magnesium-oxide samples of varying surface-areas Chem. Mater. 3 1991 182 187
184. Y.X. Li, and K.J. Klabunde Nanoscale metal-oxide particles as chemical reagents-destructive adsorption of a chemical-agent simulant, dimethyl methylphosphonate, on heat-treated magnesium-oxide Langmuir 7 1991 1388 1393
185. Y.X. Li, O. Koper, M. Atteya, and K.J. Klabunde Adsorption and decomposition of organophosphorus compounds on nanoscale metal-oxide particles-in situ GC-MS studies of pulsed microreactions over magnesium-oxide Chem. Mater. 4 1992 323 330
186. H. Itoh, S. Utamapanya, J.V. Stark, K.J. Klabunde, and J.R. Schlup Nanoscale metal-oxide particles as chemical reagents-intrinsic effects of particle-size on hydroxyl content and on reactivity and acid-base properties of ultrafine magnesium-oxide Chem. Mater. 5 1993 71 77
187. K.J. Klabunde, J. Stark, O. Koper, C. Mohs, D.G. Park, S. Decker, Y. Jiang, I. Lagadic, and D.J. Zhang Nanocrystals as stoichiometric reagents with unique surface chemistry J. Phys. Chem. 100 1996 2142 12153
188. J.V. Stark, D.G. Park, I. Lagadic, and K.J. Klabunde Nanoscale metal oxide particles/clusters as chemical reagents. Unique surface chemistry on magnesium oxide as shown by enhanced adsorption of acid gases (sulfur dioxide and carbon dioxide) and pressure dependence Chem. Mater. 8 1996 1904 1912
189. J.V. Stark, and K.J. Klabunde Nanoscale metal oxide particles/clusters as chemical reagents. Adsorption of hydrogen halides, nitric oxide, and sulfur trioxide on magnesium oxide nanocrystals and compared with microcrystals Chem. Mater. 8 1996 1913 1918
190. O.B. Koper, I. Lagadic, A. Volodin, and K.J. Klabunde Alkaline-earth oxide nanoparticles obtained by aerogel methods. Characterization and rational for unexpectedly high surface chemical reactivities Chem. Mater. 9 1997 2468 2480
191. H. Matsuhashi, and K.J. Klabunde Electron-donating property of sodium metal-doped magnesium oxide Langmuir 13 1997 2600 2602
192. A. Khaleel, P.N. Kapoor, and K.J. Klabunde Nanocrystalline metal oxides as new adsorbents for air purification Nanostruct. Mater. 11 1999 459 468
193. A. Khaleel, W.F. Li, and K.J. Klabunde Nanocrystals as stoichiometric reagents with unique surface chemistry. New adsorbents for air purification Nanostruct. Mater. 12 1999 463 466
194. E.M. Lucas, and K.J. Klabunde Nanocrystals as destructive adsorbants for mimcs of chemical warfare agents Nanostruct. Mater. 12 1999 179 182
195. N.J. Sun, and K.J. Klabunde High activity solid super base catalysts employing nanocrystals of metal oxides: Isomerization and alkylation catalysis, including conversion of propylene-ethylene mixtures to pentenes and heptenes J. Catal. 185 1999 506 512
196. G.W. Wagner, P.W. Bartram, O. Koper, and K.J. Klabunde Reactions of VX, GD, and HD with nanosize MgO J. Phys. Chem. B 103 1999 3225 3228
197. R. Richards, W.F. Li, S. Decker, C. Davidson, O. Koper, V. Zaikovski, A. Volodin, T. Rieker, and K.J. Klabunde Consolidation of metal oxide nanocrystals. Reactive pellets with controllable pore structure that represent a new family of porous, inorganic materials J. Am. Chem. Soc. 122 2000 4921 4925
198. E. Lucas, S. Decker, A. Khaleel, A. Seitz, S. Fultz, A. Ponce, W.F. Li, C. Carnes, and K.J. Klabunde Nanocrystalline metal oxides as unique chemical reagents/sorbents Chem. Eur. J. 7 2001 2505 2510
199. A. Becker, S. Benfer, P. Hofmann, K.H. Jacob, and E. Knözinger Production and properties of nanostructured metal-oxide particles Berichte Bunsen. Phys. Chem. 99 1995 1328 1332
200. P. Hofmann, and E. Knözinger Surface properties of gas phase deposited mixed earth alkaline metal oxides Il Nuovo Cimento D 19 1997 1687 1693
201. E. Knözinger, O. Diwald, and M. Sterrer Chemical vapour deposition - a new approach to reactive surface defects of uniform geometry on high surface area magnesium oxide J. Mol. Catal. A-Chem. 162 2000 83 95
202. A. Zecchina, D. Scarano, P. Galletto, and C. Lamberti The use of vibrational spectroscopy in the surface characterization of microcrystalline oxides Il Nuovo Cimento D 19 1997 1773 1783
203. C. Otero Areán, O.V. Manoilova, B. Bonelli, M.R. Delgado, G.T. Palomino, and E. Garrone Thermodynamics of hydrogen adsorption on the zeolite Li-ZSM-5 Chem. Phys. Lett. 370 2003 631 635
204. A.D. Becke A new mixing of Hartree-Fock and local density-functional theories J. Chem. Phys. 98 1993 1372 1377
205. A.D. Becke Density-functional thermochemistry 3: The role of exact exchange J. Chem. Phys. 98 1993 5648 5652
206. C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785 789
207. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7 (Gaussian, Inc., Pittsburgh PA, 1998)
208. G.A. Lendvay, and I.A. Mayer Some difficulties in computing BSSE-corrected potential surfaces of chemical reactions Chem. Phys. Lett. 297 1998 365 373
209. 2 to MgO J. Phys. Chem. B 107 2003 2427 2434
210. M. Schönnenbeck, D. Cappus, J. Klinkmann, H.-J. Freund, L.G.M. Petterson, and P.S. Bagus Adsorption of CO and NO on NiO and CoO: a comparison Surf. Sci. 347 1996 337 345
211. R. Soave, and G. Pacchioni New bonding mode of CO on stepped MgO surfaces from density functional cluster model calculations Chem. Phys. Lett. 320 2000 345 351
212. N.S. Hush, and M.L. Williams Carbon monoxide bond length, force constant and infrared intensity variations in strong electric fields: valence-shell calculations, with applications to properties of adsorbed and complexed CO J. Mol. Spectrosc. 50 1974 349 368
213. C. Lamberti, S. Bordiga, F. Geobaldo, A. Zecchina, and C. Otero Areán Stretching frequencies of cation CO adducts in alkali-metal exchanged zeolites-an elementary electrostatic approach J. Chem. Phys. 103 1995 3158 3165
214. A.G. Pelmenschikov, G. Morosi, A. Gamba, and S. Coluccia A check of quantum-chemical molecular-models of adsorption on oxides against experimental infrared data J. Phys. Chem. 99 1995 15018 15022
215. C. Otero Areán, G. Turnes Palomino, A. Zecchina, G. Spoto, S. Bordiga, and P. Roy Cation-carbon stretching vibration of adducts formed upon CO adsorption on alkaline zeolites Phys. Chem. Chem. Phys. 1 1999 4139 4140
216. D. Scarano, G. Spoto, S. Bordiga, A. Zecchina, and C. Lamberti Lateral interactions in CO adlayers on prismatic ZnO faces: a FTIR and HRTEM study Surf. Sci. 276 1992 281 298
217. 3 surface: a FTIR and HRTEM study Chem. Phys. 177 1993 547 560
218. 3 and ZnO crystal morphology and its relation to the vibrational spectra of adsorbed CO Faraday Discuss. Chem. Soc. 105 1996 119 138
219. L. Cerruti, E. Modone, E. Guglielminotti, and E. Borello Infra-red study of nitric oxide adsorption on magnesium oxide J. Chem. Soc. Faraday Trans. I 70 1974 729 739
220. J.H. Lunsford, and J.P. Jayne Study of CO radicals on magnesium oxide with electron paramagnetic resonance techniques J. Chem. Phys. 44 1966 1492 1496
221. R.M. Morris, R.A. Kaba, T.G. Groshens, K.J. Klabunde, R.T. Blatisberger, N.F. Woolsey, and V.I. Stenberg Paramagnetic carbon monoxide on magnesium oxide J. Am. Chem. Soc. 102 1980 3419 3424
222. R.M. Morris, and K.J. Klabunde Formation of paramagnetic adsorbed molecules on thermally activated magnesium and calcium oxides. Further studies of carbon monoxide J. Am. Chem. Soc. 105 1983 2633 2639
223. M. Bailes, and F.S. Stone CO clusters on MgO studied by low-temperature UV-visible diffuse reflectance spectroscopy Mater. Chem. Phys. 29 1991 489 501
224. R. Huzimura, Y. Yianigisawa, K. Matsumura, and S. Yamabe Oxygen-isotope exchange between co adsorbate and MgO surfaces Phys. Rev. B 41 1990 3786 3793
225. 2 adsorbate and UV-irradiated MgO surfaces Surf. Sci. 242 1991 513 517
226. V. Bolis, G. Cerrato, G. Magnacca, and C. Morterra Surface acidity of metal oxides. Combined microcalorimetric and IR-spectroscopic studies of variously dehydrated systems Thermochim. Acta 312 1998 63 77
227. V. Bolis, G. Magnacca, and C. Morterra Surface properties of catalytic aluminas modified by alkaline-earth metal cations: a microcalorimetric and IR-spectroscopic study Res. Chem. Intermediat. 25 1999 25 56
228. T.A. Egerton, and F.S. Stone Adsorption of carbon monoxide by calcium-exchanged zeolite Y Trans. Faraday Soc. 66 1970 2364 2377
229. T.A. Egerton, and F.S. Stone Adsorption of carbon monoxide by zeolite Y exchanged with different cations J. Chem. Soc. Faraday Trans. I 69 1973 22 38
230. V. Bolis, B. Fubini, E. Garrone, and C. Morterra A comparison between the Lewis acidity of non-d metal cations in Y-zeolite and on ionic surfaces Stud. Surf. Sci. Catal. 48 1989 159 166
231. 2 Stud. Surf. Sci. Catal. 96 1995 361 373
232. P.A. Redhead Thermal desorption of gases Vacuum 12 1962 203 211
233. R. Henry, C. Chapon, and C. Duriez Precursor state in the chemisorption of CO on supported palladium clusters J. Chem. Phys. 95 1991 700 705
234. J.C. Phillips Ionicity of the chemical bond in crystals Rev. Mod. Phys. 42 1970 317 356
235. J. Sauer, P. Ugliengo, E. Garrone, and V.R. Saunders Theoretical study of van der Waals complexes at surface sites in comparison with the experiment Chem. Rev. 94 1994 2095 2160
236. 3O Surf. Sci. 139 1984 299 315
237. G. Pacchioni, and P.S. Bagus Point-charge effects on the vibrational frequency of CO chemisorbed on Cu and Pd clusters: a model for CO with ionic coadsorbates Phys. Rev. B 40 1989 6003 6011
238. G. Pacchioni, G. Cogliandro, and P.S. Bagus Characterization of oxide surfaces by infrared spectroscopy of adsorbed carbon monoxide: a theoretical investigation of the frequency shift of CO on MgO and NiO Surf. Sci. 255 1991 344 354
239. R. Dovesi, C. Pisani, C. Roetti, and V.R. Saunders Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems Phys. Rev. B 28 1983 5781 5792
240. M. Causá, R. Dovesi, C. Pisani, and C. Roetti Electronic structure and stability of different crystal phases of magnesium oxide Phys. Rev. B 33 1986 1308 1316
241. M. Causá, R. Dovesi, C. Pisani, and C. Roetti Directional Compton profiles and autocorrelation function of magnesium oxide Phys. Rev. B 34 1986 2939 2941
242. M. Causá, R. Dovesi, C. Pisani, and C. Roetti Ab initio Hartree-Fock study of the MgO(0 0 1) surface Surf. Sci. 175 1986 551 560
243. M. Causá, R. Dovesi, E. Kotomin, and C. Pisani The MgO(1 1 0) surface and CO adsorption thereom. I. Clean (1 1 0) surface J. Phys.C: Solid State Phys. 20 1987 4983 4990
244. M. Causá, E. Kotomin, C. Pisani, and C. Roetti The MgO(1 1 0) surface and CO adsorption thereom. II. CO adsorption J. Phys. C: Solid State Phys. 20 1987 4991 4997
245. C. Pisani Approach to the embedding problem in chemisorption in a self-consistent-field-molecular-orbital formalism Phys. Rev. B 17 1978 3143
246. C. Pisani, F. Corá, R. Nada, and R. Orlando Hartree-Fock perturbed-cluster treatment of local defects in crystals I. The EMBED program: general features Comput. Phys. Commun. 82 1994 139 156
247. C. Pisani, S. Casassa, and F. Corá Hartree-Fock perturbed-cluster treatment of local defects in crystals II. The energy dependent coupling matrices Comput. Phys. Commun. 82 1994 157 167
248. C. Pisani, and U. Birkenheuer Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals VI Comput. Phys. Commun. 96 1996 152 166
249. C. Pisani Software for the quantum-mechanical simulation of the properties of crystalline materials: state of the art and prospects J. Mol. Struct. Theochem. 463 1999 125 137
250. L. Chen, R. Wu, N. Kioussis, and Q. Zhang First principles determinations of the bonding mechanism and adsorption energy for CO/MgO(0 0 1) Chem. Phys. Lett. 290 1998 255 260
251. J.A. Snyder, D.R. Alfonso, J.E. Jaffe, Z. Lin, A.C. Hess, and M. Gutowski Periodic density functional LDA and GGA study of CO adsorption at the (0 0 1) surface of MgO J. Phys. Chem. B 104 2000 4717 4722
252. R.A. Kendall, E. Aprá, D.E. Bernholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, R.J. Harrison, J. Ju, J.A. Nichols, J. Nieplocha, T.P. Straatsma, T.L. Windus, and A.T. Wong High performance computational chemistry: an overview of NWChem a distributed parallel application Comput. Phys. Commun. 128 2000 260 283
253. K.M. Neyman, and N. Rösch Lateral interaction between adsorbates at ionic surfaces-theoretical investigation of the CO vibrational frequency-shift at MgO(0 0 1) Ber. Bunsen Ges. Phys. Chem. 96 1992 1711 1715
254. K.M. Neyman, N. Rösch U. Birkenhender Adsorption on Ordered Surfaces of Ionic Solids and Thin Films 1993 Springer-Verlag Heidelberg 206
255. K.M. Neyman, and N. Rosch Vibrational characteristics of adsorption complexes on the surface of ionic-crystals-LCGTO-LDF cluster-models of MgO/CO J. Mol. Struct. 293 1993 303 306
256. T. Ziegler Approximate density functional theory as a practical tool in molecular energetics and dynamics Chem. Rev. 91 1991 651 667
257. R. Orlando, D. R., P. Ugliengo, C. Roetti, and V.R. Saunders A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program Int. J. Inorg. Mater. 1 1999 147 155
258. S. Kristyan, and P. Pulay Can (semi)local density functional theory account for the London dispersion forces? Chem. Phys. Lett. 229 1994 175 180
259. J.-M. Perez-Jorda, and A.D. Becke A density-functional study of van der Waals forces: rare gas diatomics Chem. Phys. Lett. 233 1995 134 137
260. Q. Wu, and W. Yang Empirical correction to density functional theory for van der Waals interactions J. Chem. Phys. 116 2002 515 524
261. M. Head-Gordon, J.A. Pople, and M.J. Frisch MP2 energy evaluation by direct methods Chem. Phys. Lett. 153 1988 503 506
262. K. Raghavachari, J.A. Pople, E.S. Replogle, and M. Head-Gordon Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order J. Phys. Chem. 94 1990 5579 5586
263. D.P. George III, and R.J. Bartlett A full coupled-cluster singles and doubles model: the inclusion of disconnected triples J. Chem. Phys. 76 1982 1910 1918
264. P.Y. Ayala, K.N. Kundin, and G.E. Scuseria Atomic orbital Laplace-transformed second-order Møller-Plesset theory for periodic systems J. Chem. Phys. 115 2001 9698 9707
265. - J. Chem. Phys. 105 1996 1959 1967
266. S. Dapprich, I. Komaromi, K.S. Byun, K. Morokuma, and M.J. Frisch A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives J. Mol. Struct. Theochem. 462 1999 1 21
267. M. Sierka, and J. Sauer Finding transition structures in extended systems: a strategy based on a combined quantum mechanics-empirical valence bond approach J. Chem. Phys. 112 2000 6983 6996
268. J. Sauer, and M. Sierka Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems J. Comp. Chem. 21 2000 1470 1493
269. 3 at the isolated hydroxyl group of the silica surface Chem. Phys. Lett. 341 2001 625 632
270. 3 adsorption on the structural and vibrational properties of TS-1 J. Phys. Chem. B 106 2002 7524 7526
271. A. Damin, S. Bordiga, A. Zecchina, and C. Lamberti Reactivity of Ti(IV) sites in Ti-zeolites: an embedded cluster approach J. Chem. Phys. 117 2002 226 237
272. 3 on the vibrational, electronic, and energetic peculiarities of Ti(IV) centers TS-1 catalysts: a spectroscopic and computational study J. Phys. Chem. B 106 2002 9892 9905
273. 3CN and pyridine with the Ti(IV) centers of TS-1 catalysts: a spectroscopic and computational study Langmuir 19 2003 2155 2161
274. E.A. Colbourn, J. Kendrik, and W.C. Mackrodt Defective non-planar surfaces of MgO Surf. Sci. 126 1983 550 557
275. 2 with a surface V center in magnesium oxide Phys. Rev. B 28 1983 2191 2198
276. K. Matsumara, S. Yamabe, H. Fujioka, Y. Yanagisawa, and R. Huzimura Trapping and oxidation of CO at surface step sites of MgO Phys. Rev. B 36 1987 6145 6148
277. Y. Xu, J. Li, Y. Zhang, and W. Chen CO adsorption on MgO(0 0 1) surface with oxygen vacancy and its low-coordinated surface sites: embedded cluster model density functional study employing charge self-consistent technique Surf. Sci. 525 2003 13 23
278. V. Bolis, A. Barbaglia, S. Bordiga, C. Lamberti, and A. Zecchina Heterogeneous non classical carbonyls stabilized in Cu(I)- and Ag(I)-ZSM-5 zeolites: thermodynamic and spectroscopic features J. Phys. Chem. B. 108 2004 9970 9983
279. 2 adsorbed on MgO in the 300-20 K interval, J. Phys. Chem. B. 108 (2004) in press
280. D. Scarano, S. Bertarione, F. Cesano, G. Spoto and A. Zecchina, Imaging polycrystaline and smoke MgO surfaces with atomic force microscopy: a case study of high resolution image on a polycrystalline oxide, Surf. Sci., in press
281. T. Berger, M. Sterrer, O. Diwald, and E. Knözinger The color of the MgO surface - a UV/Vis diffuse reflectance investigation of electron traps J. Phys. Chem. B. 108 2004 7280 7285
282. 2 on MgO surfaces Stud. Surf. Sci. Catal. 140 2001 237 250
283. O. Diwald, M. Sterrer, and E. Knözinger Site selective hydroxylation of the MgO aurface Phys. Chem. Chem. Phys. 4 2002 2811 2817
284. S. Wendt, Y.D. Kim, and D.W. Goodman Identification of defect sites on oxide surfaces by metastable impact electron spectroscopy Prog. Surf. Sci. 74 2003 141 159
285. N.P. Wang, M. Rohlfing, P. Kruger, and J. Pollmann Fast initial decay of molecular excitations at insulator surfaces Phys. Rev. Lett. 92 2004 216805
286. R. Dovesi, B. Civalleri, R. Orlando, C. Roetti, V.R. Saunders, Ab initio quantum simulation in solid state chemistry, Rev. Comput. Chem. in press