Disagreement between experimental and theoretical metal surface relaxations

Surface Science

Volumn 360, Issue 1-3, 1996, Pages 297-301

  Feibelman, Peter J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Density functional calculations; Low energy electron diffraction; Low index single crystal surfaces; Surface relaxation and reconstruction

Indexed keywords

CHEMICAL BONDS; LOW ENERGY ELECTRON DIFFRACTION; METALS; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES; SINGLE CRYSTALS; SURFACE STRUCTURE;

DENSITY FUNCTIONAL CALCULATIONS; FIRST PRINCIPLES CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; REACTIVE METALS; SURFACE RECONSTRUCTION; SURFACE RELAXATION;

SURFACE PHENOMENA;

EID: 0030194655     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00599-7     Document Type: Article

References (44)

1. For a decade-old compilation of experimental surface relaxations, see F. Jena and P.M. Marcus, in: The Structure of Surfaces II, Eds. J.F. van der Veen and M.A. Van Hove (Springer, Berlin, 1988), pp. 90 ff.
2. For a retrospective of thirty years of surface science, see Surf. Sci. 299/300 (1994) 1-1054.
3. P.J. Feibelman, Phys. Rev. B 46 (1992) 2532.
4. P.J. Feibelman, Phys. Rev. B, in press.
5. For discussion of a chemical view of cohesion in bulk metals, see L. Brewer, in: Alloying, Eds. J.L. Walter, M.R. Jackson and C.T. Sims (ASM International, Metals Park, Ohio, 1988) pp. 1-28.
6. H.D. Shih, F. Jona, D.W. Jepsen and P.M. Marcus, J. Phys. C 9 (1976) 1405.
7. W.T. Moore, P.R. Watson, D.C. Frost and K.A.R. Mitchell, J. Phys. C 12 (1979) L887.
8. Y.M. Wang, Y.S. Li and K.A.R. Mitchell, Surf. Sci. 343 (1995) L1167.
9. L. Morales de la Garza and L.J. Clarke, J. Phys. C 14 (1981) 5391.
10. W. Oed, B. Dötsch, L. Hammer, K. Heinz and K. Müller, Surf. Sci. 207 (1988) 55.
11. S. Hengrasmee, K.A.R. Mitchell, P.R. Watson and S.J. White, Can. J. Phys. 58 (1980) 200.
12. P.J. Feibelman, J.E. Houston, H.L. Davis and D.G. O'Neill, Surf. Sci. 302 (1994) 81.
13. G. Michalk, W. Moritz, H. Pfnür and D. Menzel, Surf. Sci. 129 (1983) 92.
14. B. Kim, J. Chen, J.L. Erskine, W.N. Mei and C.M. Wei, Phys. Rev. B 48 (1993) 4735.
15. M.A. Van Hove and S.Y. Tong, Surf. Sci. 54 (1976) 91.
16. M. Yamamoto, C.T. Chan and K.M. Ho, Phys. Rev. B 50 (1994) 7932.
17. B. Kohler, Thesis, Technical University of Berlin, 1995.
18. M. Methfessel, D. Hennig and M. Scheffler, Phys. Rev. B 46 (1992) 4816.
19. P.J. Feibelman and D.R. Hamann, Surf. Sci. 234, (1990) 377.
20. D.L. Adams and C.S. Sørenson, Surf. Sci. 166 (1986) 495.
21. For a review of the LDA, see S. Lundqvist and N.H. March (Eds.), The Theory of the Inhomogeneous Electron Gas, (Plenum, New York, 1983).
22. J.S. Nelson and P.J. Feibelman, Phys. Rev. Lett. 68 (1992) 2188.
23. H.L. Davis and D.M. Zehner, Bull. Am. Phys. Soc. 24 (1979) 468.
24. L. Hammer, S. Meyer, C. Rath, M. Kottcke, K. Heinz, K. Müller and D.M. Zehner, preprint.
25. 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 (1992) 6671, and references therein.
26. K. Heinz (private communication) estimates that <0.1 ML H was on the Rh(001) surface in Ref. [10] the Erlangen LEED experiment.
27. I. Morrison, D.M. Bylander and L. Kleinman, Phys. Rev. Lett. 71 (1993) 1083.
28. M. Weinert, S. Blügel and P.D. Johnson, Phys. Rev. Lett. 71 (1993) 4097. L. Kleinman, D.M. Bylander and I. Morrison, Phys. Rev. Lett. 71 (1993) 4098.
29. M. Weinert, S. Blügel and P.D. Johnson, Phys. Rev. Lett. 71 (1993) 4097. L. Kleinman, D.M. Bylander and I. Morrison, Phys. Rev. Lett. 71 (1993) 4098.
30. A calculation of the surface relaxation of the (111) surface of a hypothetical fee Ru crystal is reported in Ref. [18]. It also predicts a substantial surface relaxation of 3.9%.
31. D. Menzel, Surf. Sci. 318 (1994) 437.
32. M. Lindroos, H. Pfnür, P. Feulner and D. Menzel, Surf. Sci. 180 (1987) 237.
33. M.W. Finnis and V. Heine, J. Phys. F 4 (1974) L37.
34. Of course, there are more than two models of surface relaxation in the literature. Several others are referenced and discussed in Ref. [18].
35. R. Smoluchowski, Phys. Rev. 60 (1941) 661.
36. N.D. Lang and W. Kohn, Phys. Rev. B 1 (1970) 4555. U. Landman, R.N. Hill and M. Mostoller, Phys. Rev. B 21 (1980) 448. R.N. Barnett, U. Landman and C.L. Cleveland, Phys. Rev. B 28 (1983) 1685.
37. N.D. Lang and W. Kohn, Phys. Rev. B 1 (1970) 4555. U. Landman, R.N. Hill and M. Mostoller, Phys. Rev. B 21 (1980) 448. R.N. Barnett, U. Landman and C.L. Cleveland, Phys. Rev. B 28 (1983) 1685.
38. N.D. Lang and W. Kohn, Phys. Rev. B 1 (1970) 4555. U. Landman, R.N. Hill and M. Mostoller, Phys. Rev. B 21 (1980) 448. R.N. Barnett, U. Landman and C.L. Cleveland, Phys. Rev. B 28 (1983) 1685.
39. In its basic physics and consequently in its qualitative predictions, the promotion-hybridization picture is close to a model discussed by C.L. Fu, S. Onishi, E. Wimmer and A.J. Freeman, Phys. Rev. Lett. 53 (1984) 675, and by V. Heine and L.D. Marks, Surf. Sci. 165 (1986) 65, both based on Pettifor's analysis of bulk metal cohesion (see D. Pettifor, J. Phys. F 8 (1978) 219). The idea is that the lattice parameter of a transition metal crystal optimizes the attraction provided by the d-electrons and the repulsion imposed by the overlap of sp-electrons. At a surface, sp-electrons spill out into the near vacuum. This reduces repulsion between the first and second atomic layers, allowing their separation to contract.
40. In its basic physics and consequently in its qualitative predictions, the promotion-hybridization picture is close to a model discussed by C.L. Fu, S. Onishi, E. Wimmer and A.J. Freeman, Phys. Rev. Lett. 53 (1984) 675, and by V. Heine and L.D. Marks, Surf. Sci. 165 (1986) 65, both based on Pettifor's analysis of bulk metal cohesion (see D. Pettifor, J. Phys. F 8 (1978) 219). The idea is that the lattice parameter of a transition metal crystal optimizes the attraction provided by the d-electrons and the repulsion imposed by the overlap of sp-electrons. At a surface, sp-electrons spill out into the near vacuum. This reduces repulsion between the first and second atomic layers, allowing their separation to contract.
41. In its basic physics and consequently in its qualitative predictions, the promotion-hybridization picture is close to a model discussed by C.L. Fu, S. Onishi, E. Wimmer and A.J. Freeman, Phys. Rev. Lett. 53 (1984) 675, and by V. Heine and L.D. Marks, Surf. Sci. 165 (1986) 65, both based on Pettifor's analysis of bulk metal cohesion (see D. Pettifor, J. Phys. F 8 (1978) 219). The idea is that the lattice parameter of a transition metal crystal optimizes the attraction provided by the d-electrons and the repulsion imposed by the overlap of sp-electrons. At a surface, sp-electrons spill out into the near vacuum. This reduces repulsion between the first and second atomic layers, allowing their separation to contract.
42. L. Pauling, The Nature of the Chemical Bond, 3rd Ed. (Cornell University Press, Ithaca, NY, 1960).
43. M. Doverstal, B. Lindgren, U. Sassenberg, C.A. Arrington and M.D. Morse, J. Chem. Phys. 97 (1992) 7087. M.D. Morse, private communication.
44. M. Doverstal, B. Lindgren, U. Sassenberg, C.A. Arrington and M.D. Morse, J. Chem. Phys. 97 (1992) 7087. M.D. Morse, private communication.