Electron frustration and the large fcc versus hcp binding preference in O adsorption on Pt(111)

Physical Review B - Condensed Matter and Materials Physics

Volumn 56, Issue 16, 1997, Pages 10532-10537

  Feibelman, Peter J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000117970     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.56.10532     Document Type: Article

References (30)

1. For example: for Ir, Re, and W adatoms on Ir(111), S. C. Wang and G. Ehrlich, Phys. Rev. Lett. 68, 1160 (1992), measure preferences of 0.02, 0.14, and 0.19 eV;
2. K. Mortenson, F. Besenbacher, I. Stensgaard, and W. R. Wampler, Surf. Sci. 205, 433 (1988), observe equal occupations of fcc and hcp sites by (Formula presented) on Ni(111) at 140 K;
3. for (Formula presented) P. J. Feibelman, and D. R. Hamann, 182, 411 (1987) compute a 0.20 eV preference for the fcc site.
4. Recent theoretical results for (Formula presented)-metal surfaces include, for H and for Al on Al(111), P. J. Feibelman, Phys. Rev. Lett. 69, 1568 (1992)
5. R. Stumpf and M. Scheffler, Phys. Rev. B 53, 5958 (1996), and
6. R. Stumpf, Phys. Rev. Lett. 78, 4454 (1997).
7. and for H and for Be on Be(0001), R. Stumpf, Phys. Rev. B 53, R4253 (1996).
8. See for example, S. Papadia, B. Piveteau, D. Spanjaard, and M. C. Desjonquères, Phys. Rev. B 54, 14 720 (1996), and
9. B. Piveteau, D. Spanjaard, and M. C. Desjonquères, 53, 4083 (1996), who report that for transition-metal adatoms on transition-metal surfaces, fcc-hcp energy-difference trends emerge from an empirical tight-binding model—but offer little in the way of physical insight.
10. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
11. C. Stampfl and M. Scheffler, Phys. Rev. B 54, 2868 (1996), find that (Formula presented) for (Formula presented) The plus sign implies a preference for the hcp site.
12. P. J. Feibelman, S. Esch, and T. Michely, Phys. Rev. Lett. 77, 2257 (1996).
13. P. J. Feibelman, J. S. Nelson, and G. L. Kellogg, Phys. Rev. B 49, 10 548 (1994).
14. P. J. Feibelman, S. Esch, and T. Michely, Phys. Rev. Lett. 77, 2257 (1996).
15. M. P. Sears, P. A. Schultz, and P. J. Feibelman (unpublished).
16. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980), as parameterized by
17. J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
18. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
19. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
20. P. J. Feibelman, Phys. Rev. B 51, 17 867 (1995).
21. For an introduction to the LAPW method, see O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
22. D. R. Hamann, Phys. Rev. Lett. 42, 662 (1979).
23. L. F. Mattheiss and D. R. Hamann, Phys. Rev. B 33, 823 (1986).
24. R. Smoluchowski, Phys. Rev. 60, 661 (1941).
25. J. L. Gland and V. N. Korchak, Surf. Sci. 75, 733 (1978).
26. N. Materer, U. Starke, A. Barbieri, R. Döll, K. Heinz, M. A. Van Hove, and G. A. Somorjai, Surf. Sci. 325, 207 (1995).
27. P. J. Feibelman, Phys. Rev. B 56, 2175 (1997).
28. M. Lindroos, H. Pfnür, G. Held, and D. Menzel, Surf. Sci. 222, 451 (1989).
29. J. J. Mortensen, Y. Morikawa, B. Hammer, and J. K. Nørskov, J. Catal 169, 85 (1997) offer a covalent picture of N’s preference for the hcp site on Ru(0001). It is appealing to think that the same picture would encompass O’s site preferences on both Ru(0001) and Pt(111). On its face, however, Mortenson et al.’s argument appears to imply that O should prefer the hcp site on Pt(111), in contradiction to experiment.
30. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).