Quantum-chemical study of Pd atoms and dimers supported on TiO2(110) and their interaction with CO

Surface Science

Volumn 426, Issue 1, 1999, Pages 106-122

  Bredow, Thomas ^a   Pacchioni, Gianfranco ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADHESION; ADSORPTION; BOND STRENGTH (CHEMICAL); CARBON MONOXIDE; CHEMISORPTION; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; MONOLAYERS; PALLADIUM; QUANTUM THEORY; SINGLE CRYSTALS; SURFACE PHENOMENA;

DENSITY FUNCTIONAL THEORY (DFT); QUANTUM CHEMISTRY;

TITANIUM DIOXIDE;

EID: 0032655007     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(99)00325-8     Document Type: Article

References (63)

1. Diebold U., Pan J.-M., Madey T.E. Surf. Sci. 331:1995;845.
2. Henrich V.E., Cox P.A. The Surface Science of Metal Oxides. 1994;Cambridge University Press, Cambridge.
3. Lambert R.M., Pacchioni G. Chemisorption and Reactivity on Supported Clusters and Thin Films. NATO ASI Series E. 331:1997;Kluwer, Dordrecht.
4. Purton J., Bullett D.W., Oliver P.M., Parker S.C. Surf. Sci. 336:1995;166.
5. Prabhakaran K., Purdie D., Casanova R., Muryn C.A., Hardman P.J., Wincott P.L., Thornton G. Phys. Rev. B. 45:1992;6969.
6. Hardman P.J., Casanova R., Prabhakaran K., Muryn C.A., Wincott P.L., Thornton G. Surf. Sci. 269/270:1992;677.
7. Casanova R., Prabhakaran K., Thornton G. J. Phys.: Condens. Matter. 3:1991;S91.
8. Thomas A.G., Hardman P.J., Muryn C.A., Dhariwai H.S., Prime A.F., Thornton G., Roman E., De Segovia J.L. J. Chem. Soc., Faraday Trans. 91:1995;3569.
9. Lad R.J., Dake L.S. Mater. Res. Soc. Symp. Proc. 228:1992;823.
10. Heise R., Courths R. Surf. Sci. 331-333:1995;1460.
11. Heise R., Courths R. Surf. Sci. 2:1995;L147.
12. Grant A.W., Campbell C.T. Phys. Rev. B. 55:1997;1844.
13. Onishi H., Aruga T., Egawa C., Iwasawa Y. Surf. Sci. 199:1988;597.
14. Nerlov J., Christensen S.V., Wichel S., Pedersen E.H., Møller P.J. Surf. Sci. 371:1997;321.
15. Souda R., Hayami W., Aizawa T., Ishizawa Y. Surf. Sci. 285:1993;265.
16. Dake L.S., Lad R.J. J. Vac. Sci. Technol. A. 13:1995;122.
17. Schierbaum K.D., Fisher S., Torquemada M.C., de Segovia J.L., Roman E., Martin-Gago J.A. Surf. Sci. 345:1996;261.
18. Gao Y., Liang Y., Chambers S.A. Surf. Sci. 365:1996;638.
19. Xu C., Oh W.S., Liu G., Kim D.Y., Goodman D.W. J. Vac. Sci. Technol. A. 15:1997;1261.
20. Xu C., Lai X., Zajac G.W., Goodman D.W. Phys. Rev. B. 56:1997;13464.
21. Abriou D., Gagnot D., Jupille J., Creuzet F. Surf. Rev. Lett. 5:1998;387.
22. Møller P.J., Wu M.C. Surf. Sci. 224:1989;265.
23. Pan J.M., Maschhoff B.L., Diebold U., Madey T.E. Surf. Sci. 291:1993;381.
24. Madey T.E. King D.A., Woodruff D.P. The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis. 8:1997;Elsevier, Amsterdam.
25. Calzado C.J., Oviedo J., San Miguel M.A., Sanz J.F. J. Mol. Catal. A. 119:1997;135.
26. San Miguel M.A., Calzado C.J., Sanz J.F. Surf. Sci. 409:1998;92.
27. Wei-xing X., Schierbaum K.D., Goepel W. J. Solid State Chem. 119:1995;237.
28. Bredow T., Aprà E., Catti M., Pacchioni G. Surf. Sci. 418:1998;150.
29. Thien-Nga L., Paxton A.T. Phys. Rev. B. 58:1998;13233.
30. Evans J., Hayden B.E., Lu G. Surf. Sci. 360:1996;61.
31. Stevens W.J., Bash H., Krauss M. J. Chem. Phys. 81:1984;6026.
32. Becke A.D. J. Chem. Phys. 98:1993;5648.
33. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
34. Boys S.F., Bernardi F. Mol. Phys. 19:1970;553.
35. Ditchfield R., Hehre W.J., Pople J.A. J. Chem. Phys. 54:1971;724.
36. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299.
37. CRC Handbook of Chemistry and Physics. 74th edn. 1994;CRC Press, Boca Raton, FL.
38. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639.
39. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T.A., Petersson G.A., Montgomery J.A., Ragavachari K., Al-Laham M.A., Zakrewski V.G., Ortiz J.V., Foresman J.B., Cioslowsky J., Stefanov B.B., Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomperts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzalez C., Pople J.A. Gaussian 94, Revision E.2. 1995;Gaussian, Inc. Pittsburgh, PA.
40. Wachters A.J.H. J. Chem. Phys. 52:1970;1033.
41. Hay P.J. J. Chem. Phys. 66:1977;4377.
42. Cluster Models for Surface and Bulk Phenomena. Pacchioni G., Bagus P.S., Parmigiani F. NATO ASI Series B. 283:1992;Plenum, New York.
43. Pacchioni G., Ferrari A.M., Marquez A.M., Illas F. J. Comput. Chem. 18:1997;617.
44. Heise R., Courths R., Witzel S. Solid State Commun. 84:1992;599.
45. Bredow T., Geudtner G., Jug K. J. Chem. Phys. 105:1996;6395.
46. Burdett J.K., Hughbanks T., Miller G.J., Richardson J.W., Smith J.V. J. Am. Chem. Soc. 109:1987;3639.
47. Becke A.D. Phys. Rev. A. 38:1988;3098.
48. Dovesi R., Saunders V.R., Roetti C., Causà M., Harrison N.M., Orlando R., Aprà E. CRYSTAL95 User's Manual. 1996;University of Torino.
49. Bagus P.S., Pacchioni G., Philpott M.R. J. Chem. Phys. 90:1989;4287.
50. Neyman K.M., Vent S., Pacchioni G., Rösch N. Il Nuovo Cimento D. 19:1997;1743.
51. Lopez N., Illas F. J. Phys. Chem. B. 102:1998;1430.
52. Shim J., Gingerich K.A. J. Chem. Phys. 80:1984;5107.
53. Cui Q., Musaev D.G., Morokuma K. J. Chem. Phys. 108:1998;8418.
54. Pacchioni G., Rösch N. J. Chem. Phys. 104:1996;7329.
55. Blyholder G. J. Phys. Chem. 68:1964;2772.
56. Bagus P.S., Hermann K., Bauschlicher C.W. J. Chem. Phys. 80:1984;4378.
57. Ibach H. Surf. Sci. 66:1977;56.
58. Persson B.N.J. J. Electron Spectrosc. Relat. Phenom. 29:1983;43.
59. Hermann K., Bagus P.S., Bauschlicher C.W. Phys. Rev. B. 30:1984;7313.
60. Pacchioni G., Bagus P.S. Phys. Rev. B. 40:1989;6003.
61. Pacchioni G., Cogliandro G., Bagus P.S. Int. J. Quant. Chem. 42:1992;1115.
62. Bagus P.S., Pacchioni G. Surf. Sci. 236:1990;233.
63. J.F. Sanz, personal communication.