Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111)

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 4, 2008, Pages

  Zhang, Hong ^a,b   Soon, Aloysius ^a   Delley, Bernard ^c   Stampfl, Catherine ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b SICHUAN UNIVERSITY   (China)

^c PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 49149088209     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.045436     Document Type: Article

References (93)

1. C. Stampfl, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2005.04.015 105, 17 (2005).
2. K. Reuter, C. Stampfl, and M. Scheffler, in Handbook of Materials Modeling, Fundamental Models, Methods, edited by, Sydney Yip, (Springer, Berlin, 2005), Vol. 1.
3. C. Stampfl, M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01551-5 500, 368 (2002).
4. H. Tang and B. L. Trout, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp054112u 110, 6856 (2006).
5. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.165424 73, 165424 (2006).
6. R. Narayanan and M. A. El-Sayed, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp051066p 109, 12663 (2005).
7. G. Ertl, J. Mol. Catal. A: Chem. JMCCF2 1381-1169 10.1016/S1381-1169(01) 00460-5 182-183, 5 (2002).
8. F. Besenbacher and J. K. Nørskov, Prog. Surf. Sci. PSSFBP 0079-6816 10.1016/0079-6816(93)90006-H 44, 5 (1993).
9. E. Lundgren, A. Mikkelsen, J. N. Andersen, G. Kresse, M. Schmid, and P. Varga, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/30/R01 18, R481 (2006).
10. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3371 77, 3371 (1996).
11. C. Stampfl and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.2868 54, 2868 (1996).
12. C. Stampfl, H. J. Kreuzer, S. H. Payne, and M. Scheffler, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s003390051441 69, 471 (1999).
13. K. Reuter, M. V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.165403 65, 165403 (2002).
14. K. Reuter, C. Stampfl, M. V. Ganduglia-Pirovano, and M. Scheffler, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)01472-5 352, 311 (2002).
15. M. V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.245426 65, 245426 (2002).
16. M. Chen, S. P. Bates, R. A. van Santen, and C. M. Friend, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp971499v 101, 10051 (1997).
17. M. Todorova, K. Reuter, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.195403 71, 195403 (2005).
18. E. Lundgren, J. Gustafson, A. Mikkelsen, J. N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.046101 92, 046101 (2004).
19. D. B. Kokh, R. J. Buenker, and J. L. Whitten, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2006.08.032 600, 5104 (2006).
20. W. X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.256102 90, 256102 (2003).
21. A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi, and D. A. King, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)01699-8 367, 344 (2003).
22. A. Michaelides, K. Reuter, and M. Scheffler, J. Vac. Sci. Technol. A JVTAD6 0734-2101 10.1116/1.2049302 23, 1487 (2005).
23. M. Schmid, A. Reicho, A. Stierle, I. Costina, J. Klikovits, P. Kostelnik, O. Doubay, G. Kresse, J. Gustafson, E. Lundgren, J. N. Anderson, H. Dosch, and P. Varga, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.146102 96, 146102 (2006).
24. J. Schnadt, A. Michaelides, J. Knudsen, R. T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.146101 96, 146101 (2006).
25. A. Eichler, F. Mittendorfer, and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4744 62, 4744 (2000).
26. D. C. Ford, Y. Xu, and M. Mavrikakis, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.04.028 587, 159 (2005).
27. P. Légaré, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005. 02.017 580, 137 (2005).
28. H. Shi and C. Stampfl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76. 075327 76, 075327 (2007).
29. M. Todorova, W. X. Li, M. V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89. 096103 89, 096103 (2002).
30. M. A. Van Hove, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2005.11. 059 113, 133 (2006).
31. A. Baraldi, S. Lizzit, G. Comelli, M. Kiskinova, R. Rosei, K. Honkala, and J. K. Nørskov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 93.046101 93, 046101 (2004).
32. I. J. Malik and J. Hrbek, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100177a102 95, 10188 (1991).
33. S. Marchini, C. Sachs, and J. Wintterlin, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.06.080 592, 58 (2005).
34. M. K. Rose, A. Borg, J. C. Dunphy, T. Mitsui, D. F. Ogletree, and M. Salmeron, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2003.08.057 547, 162 (2003).
35. B. A. Banse and B. E. Koel, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(90)90120-W 232, 275 (1990).
36. M. A. Mendez, W. Oed, A. Fricke, L. Hammer, K. Heinz, and K. Müller, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(91)90583-E 253, 99 (1991).
37. M. Pedio, L. Becker, B. Hillert, S. D'Addato, and J. Haase, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7462 41, 7462 (1990).
38. J. Haase and H. J. Kuhr, Surf. Sci. SUSCAS 0039-6028 10.1016/0039- 6028(88)90084-2 203, L695 (1988).
39. B. Luo and J. Urban, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/3/17/005 3, 2873 (1991).
40. J. F. Weaver, J.-J. Chen, and A. L. Gerrard, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.07.010 592, 83 (2005).
41. X. Y. Deng, B. K. Min, A. Guloy, and C. M. Friend, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja050144j 127, 9267 (2005).
42. W. Chen, I. Ermanoski, and T. E. Madey, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja042617c 127, 5014 (2005).
43. S. G. Karseboom, J. E. Davis, and C. B. Mullins, Surf. Sci. 398, 11 (1998). 0039-6028
44. N. W. Cant and W. K. Hall, J. Catal. JCTLA5 0021-9517 10.1016/0021-9517(70)90216-2 16, 220 (1970).
45. D. Morales-Morales, D. W. Lee, Z. H. Wang, and C. M. Jensen, Organometallics ORGND7 0276-7333 10.1021/om000940s 20, 1144 (2001).
46. A. Haynes, J. M. Pearson, P. W. Vickers, J. P. H. Charmant, and P. M. Maitlis, Inorg. Chim. Acta ICHAA3 0020-1693 10.1016/S0020-1693(97)05872-6 270, 382 (1998).
47. C. Wögerbauer, M. Maciejewski, and A. Baiker, Appl. Catal., B ACBEE3 0926-3373 10.1016/S0926-3373(01)00195-3 34, 11 (2001).
48. J. C. L. Cornish and N. R. Avery, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(90)90795-A 235, 209 (1990).
49. C. M. Chan and W. H. Weinberg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438683 71, 2788 (1979).
50. H. Conrad, J. Kuppers, F. Notschke, and A. Plagge, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(77)90141-8 69, 668 (1977).
51. P. A. Zhdan, G. K. Boreskov, A. I. Boronin, W. F. Egelhoff, and W. H. Weinberg, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(76)90405-2 61, 25 (1976).
52. T. S. Marinova and K. L. Kostov, Surf. Sci. SUSCAS 0039-6028 10.1016/0167-2584(87)90308-2 185, 203 (1987).
53. J. E. Davis, P. D. Nolan, S. G. Karseboom, and C. B. Mullins, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474447 107, 943 (1997).
54. Y. Xu and M. Mavrikakis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1479716 116, 10846 (2002).
55. W. P. Krekelberg, J. Greeley, and M. Mavrikakis, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp035786c 108, 987 (2004).
56. H. Over, Y. D. Kim, A. P. Seitsonen, S. Wendt, E. Lundgren, M. Schmid, P. Varga, A. Morgante, and G. Ertl, Science SCIEAS 0036-8075 10.1126/science.287. 5457.1474 287, 1474 (2000).
57. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458452 92, 508 (1990).
58. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1316015 113, 7756 (2000).
59. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
60. J. L. F. Da Silva, C. Stampfl, and M. Scheffer, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.12.008 600, 703 (2006).
61. K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.035406 65, 035406 (2001).
62. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, 2nd ed. (U.S. National Bureau of Standards, Washington, DC, 1971).
63. W. X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.165412 68, 165412 (2003).
64. E. Vasco, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075412 69, 075412 (2004).
65. E. D. German and M. Sheintuch, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp051678+ 109, 7957 (2005).
66. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1986), pp. 23, 55, and 57.
67. T. Pawluk, Y. Hirata, and L. C. Wang, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp053563b 109, 20817 (2005).
68. H. L. Skriver and N. M. Rosengaard, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.7157 46, 7157 (1992).
69. H. B. Michaelson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.323539 48, 4729 (1977).
70. C. M. Chan, S. L. Cunningham, M. A. Van Hove, W. H. Weinberg, and S. P. Withrow, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(77)90027-9 66, 394 (1977).
71. M. V. Ganduglia-Pirovano and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.15533 59, 15533 (1999).
72. S. Schwegmann, H. Over, V. De Renzi, and G. Ertl, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)01249-1 375, 91 (1997).
73. D. L. Adams, H. B. Nielsen, and M. A. Van Hove, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.20.4789 20, 4789 (1979).
74. M. Kaack and D. Fick, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95) 00758-X 342, 111 (1995).
75. Y. Xu and M. Mavrikakis, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039- 6028(01)01464-9 494, 131 (2001).
76. W. X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.075407 65, 075407 (2002).
77. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
78. J. Gustafson, A. Mikkelsen, M. Borg, E. Lundgren, L. Köhler, G. Kresse, M. Schmid, P. Varga, J. Yuhara, X. Torrelles, C. Quirós, and J. N. Andersen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.126102 92, 126102 (2004).
79. D. R. Lide, CRC Handbook of Chemistry and Physics, Internet Version 2005 (CRC, Boca Raton, FL, 2005).
80. K. Tanaka and K. Tamaru, J. Catal. JCTLA5 0021-9517 10.1016/0021-9517(63) 90101-5 2, 366 (1963).
81. B. Hammer and J. K. Nørskov, Adv. Catal. ADCAAX 0065-2342 10.1016/S0360-0564(02)45013-4 45, 71 (2001).
82. G. V. Samsonov, The Oxide Handbook (IFI / Plenum, New York, 1973).
83. H. Shi, R. Asahi, and C. Stampfl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.205125 75, 205125 (2007).
84. V. P. Ivanov, G. K. Boreskov, V. I. Savchenko, W. F. Egelhoff, Jr., and W. H. Weinberg, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(76)90415-5 61, 207 (1976).
85. N. Saliba, D. H. Parker and B. E. Koel, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00309-4 410, 270 (1998).
86. A. A. Bolzan, C. Fong, B. J. Kennedy, and C. Howard, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768197001468 53, 373 (1997).
87. S. H. Brewer, D. Wicaksana, J. Maria, A. Kingon, and S. Franzen, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.11.014 313, 25 (2005).
88. M. Okumura, Y. Irie, Y. Kitagawa, T. Fujitani, Y. Maeda, T. Kasai, and K. Yamaguchi, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2005.10.042 111, 311 (2006).
89. H. W. Hugosson, G. E. Grechnev, R. Ahuja, U. Helmersson, L. Sa, and O. Eriksson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.174111 66, 174111 (2002).
90. T. H. Siddall and C. A. Prohaska, Nature (London) NATUAS 0028-0836 10.1038/208582a0 208, 582 (1965)
91. T. H. Siddall, Tetrahedron Lett. 6, 4515 (1965). 0040-4039
92. Y. B. He, A. Stierle, W. X. Li, A. Farkas, N. Kasper, and H. Over, J. Phys. Chem. C (to be published).
93. H. Tang, A. Van der Ven, and B. L. Trout, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.045420 70, 045420 (2004).