Comparative study of CO adsorption on flat, stepped, and kinked Au surfaces using density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 7, 2009, Pages

  Mehmood, Faisal ^a   Kara, Abdelkader ^b   Rahman, Talat S ^b   Henry, Claude R ^c,d  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CENTRAL FLORIDA   (United States)

^c AIX MARSEILLE UNIVERSITÉ   (France)

^d AIX MARSEILLE UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 61949363273     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.075422     Document Type: Article

References (45)

1. P. S. Bagus, C. J. Nelin, and C. W. Bauschlicher, Phys. Rev. B 28, 5423 (1983). 10.1103/PhysRevB.28.5423
2. G. Blyholder, J. Phys. Chem. 68, 2772 (1964). 10.1021/j100792a006
3. F. Favot, A. Dal Corso, and A. Baldereschi, J. Chem. Phys. 114, 483 (2001). 10.1063/1.1328042
4. The Chemical Properties of Solid Surfaces and Heterogenous Catalysis, edited by, J. C. Campazona, (Elsevier, Amsterdam, 1990).
5. The Chemical Physics of Solid Surfaces, edited by, S. M. Davis, and, G. A. Somorjai, (Elsevier, Amsterdam, 1982).
6. H. Wagner, Springer Tracts in Modern Physics Vol. 110, edited by, G. Hoehler, (Springer, Berlin, 1987).
7. H. Over, Prog. Surf. Sci. 58, 249 (1998). 10.1016/S0079-6816(98)00029-X
8. S. S. Sung and R. Hoffmann, J. Am. Chem. Soc. 107, 578 (1985). 10.1021/ja00289a009
9. S. S. R. C. R. Henry, Surf. Sci. Rep. 31, 231 (1998). 10.1016/S0167-5729(98)00002-8
10. C. Ruggiero and P. Hollins, Surf. Sci. 377, 583 (1997). 10.1016/S0039-6028(96)01451-3
11. W.-L. Yim, O. Byl, J. John T. Yates, and J. K. Johnson, J. Chem. Phys. 120, 5377 (2004). 10.1063/1.1648017
12. M. Mavrikakis, P. Stoltze, and J. K. Nørskov, Catal. Lett. 64, 101 (2000). 10.1023/A:1019028229377
13. L. Piccolo, D. Loffreda, F. Aires, C. Deranlot, Y. Jugnet, P. Sautet, and J. C. Bertolini, Surf. Sci. 566-568, 995 (2004). 10.1016/j.susc.2004.06.042
14. S. Vollmer, G. Witte, and C. Woll, Catal. Lett. 77, 97 (2001). 10.1023/A:1012755616064
15. P. S. Bagus and C. Woll, Chem. Phys. Lett. 294, 599 (1998). 10.1016/S0009-2614(98)00892-6
16. M. Gajdo, A. Eichler, and J. Hafner, J. Phys.: Condens. Matter 16, 1141 (2004). 10.1088/0953-8984/16/8/001
17. P. J. Feibelman, B. Hammer, J. K. Norskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic, J. Phys. Chem. B 105, 4018 (2001). 10.1021/jp002302t
18. Q.-M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 176103 (2007). 10.1103/PhysRevLett.98.176103
19. A. Stroppa and G. Kresse, New J. Phys. 10, 063020 (2008). 10.1088/1367-2630/10/6/063020
20. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
21. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
22. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
23. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
25. M. Gajdos, A. Eichler, J. Hafner, G. Meyer, and K.-H. Rieder, Phys. Rev. B 71, 035402 (2005). 10.1103/PhysRevB.71.035402
26. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
27. B. Hammer, M. Scheffler, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994). 10.1103/PhysRevLett.73.1400
28. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994). 10.1103/PhysRevB.50.4954
29. J. Donohue, The Structures of the Elements (Wiley, New York, 1974).
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
31. F. Mehmood, A. Kara, T. S. Rahman, and K. P. Bohnen, Phys. Rev. B 74, 155439 (2006). 10.1103/PhysRevB.74.155439
32. J. Braun, A. P. Graham, F. Hofmann, W. Silvestri, J. P. Toennies, and G. Witte, J. Chem. Phys. 105, 3258 (1996). 10.1063/1.471841
33. A. P. Graham, F. Hofmann, J. P. Toennies, G. P. Williams, C. J. Hirschmugl, and J. Ellis, J. Chem. Phys. 108, 7825 (1998). 10.1063/1.476219
34. S. E. Mason, I. Grinberg, and A. M. Rappe, Phys. Rev. B 69, 161401 (2004). 10.1103/PhysRevB.69.161401
35. G. S. Elliott and D. R. Miller, Proceedings of 14th International Symposium on Rarefied Gas Dynamics, Tsukuba, 1984 (University of Tokyo Press, Tokyo, 1984).
36. J. Kim, E. Samano, and B. E. Koel, J. Phys. Chem. B 110, 17512 (2006). 10.1021/jp061685d
37. A. Fohlisch, W. Wurth, M. Stichler, C. Keller, and A. Nilsson, J. Chem. Phys. 121, 4848 (2004). 10.1063/1.1778380
38. P. Fouquet, R. A. Olsen, and E. J. Baerends, J. Chem. Phys. 119, 509 (2003). 10.1063/1.1578054
39. G. McElhiney and J. Pritchard, Surf. Sci. 60, 397 (1976). 10.1016/0039-6028(76)90324-1
40. C. J. Hirschmugl, G. P. Williams, F. M. Hoffmann, and Y. J. Chabal, Phys. Rev. Lett. 65, 480 (1990). 10.1103/PhysRevLett.65.480
41. R. Raval, S. F. Parker, M. E. Pemble, P. Hollins, J. Pritchard, and M. A. Chesters, Surf. Sci. 203, 353 (1988). 10.1016/0039-6028(88)90088-X
42. R. Arafune, K. Hayashi, S. Ueda, and S. Ushioda, Phys. Rev. Lett. 92, 247601 (2004). 10.1103/PhysRevLett.92.247601
43. C. J. Fall, N. Binggeli, and A. Baldereschi, Phys. Rev. B 61, 8489 (2000). 10.1103/PhysRevB.61.8489
44. G. A. Haas and R. E. Thomas, J. Appl. Phys. 48, 86 (1977). 10.1063/1.323329
45. W. Mantz, J. K. G. Watson, K. N. Rao, D. L. Albritton, A. L. Schmeltekopf, and R. N. Zare, J. Mol. Spectrosc. 39, 180 (1971). 10.1016/0022-2852(71)90292-X