Dimerized, buckled, or ideal chains on the diamond (111)2 × 1 surface?

Surface Science

Volumn 351, Issue 1-3, 1996, Pages 183-188

  Schmidt, W G ^a   Scholze, A ^a   Bechstedt, F ^a  

^a FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

Author keywords

Density functional calculations; Diamond; Low index single crystal surfaces; Molecular dynamics; Surface relaxation and reconstruction

Indexed keywords

CHEMICAL BONDS; CONVERGENCE OF NUMERICAL METHODS; CRYSTAL ORIENTATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; RELAXATION PROCESSES; SINGLE CRYSTALS; SURFACE STRUCTURE;

DENSITY FUNCTIONAL CALCULATIONS; DIMERIZATION; LOW INDEX SINGLE CRYSTAL SURFACES; SURFACE RECONSTRUCTION; SURFACE RELAXATION;

SEMICONDUCTING DIAMONDS;

EID: 0030143047     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)01270-2     Document Type: Article

References (28)

1. T. Frauenheim, U. Stephan, P. Blaudeck, D. Porezag, H.-G. Busmann, W. Zimmermann-Edling and S. Lauer, Phys. Rev. B 48 (1993) 18189.
2. B.B. Pate, Surf. Sci. 165 (1986) 83.
3. E.C. Sowa, G.D. Kubiak, R.H. Stulen and M.A. Van Hove, J. Vac. Sci. Technol. A 6 (1989) 832.
4. K.C. Pandey, Phys. Rev. B 25 (1982) 4338.
5. T.E. Derry, L. Smit and J.F. van der Veen, Surf. Sci. 167 (1986) 502.
6. F.J. Himpsel, D.E. Eastman, P. Heimann and J.F. van der Veen, Phys. Rev. B 24 (1981) 7270.
7. J.F. Morar, F.J. Himpsel, J. Hollinger, J.L. Jordon, G. Hughes and F.R. McFeely, Phys. Rev. B 33 (1986) 1346.
8. G.D. Kubiak and K.W. Kolasinski, Phys. Rev. B 39 (1989) 1381.
9. R.P. Chin, J.Y. Huang, Y.R. Shen, T.J. Chuang and H. Seki, Phys. Rev. B 52 (1995) 5985.
10. D.J. Chadi, J. Vac. Sci. Technol. A 2 (1984) 948.
11. D. Vanderbilt and S.G. Louie, J. Vac. Sci. Technol. B 1 (1983) 723; Phys. Rev. B 29 (1984) 7099; Phys. Rev. B 30 (1984) 6118.
12. D. Vanderbilt and S.G. Louie, J. Vac. Sci. Technol. B 1 (1983) 723; Phys. Rev. B 29 (1984) 7099; Phys. Rev. B 30 (1984) 6118.
13. D. Vanderbilt and S.G. Louie, J. Vac. Sci. Technol. B 1 (1983) 723; Phys. Rev. B 29 (1984) 7099; Phys. Rev. B 30 (1984) 6118.
14. P. Badziag and W.S. Verwoerd, Surf. Sci. 194 (1988) 535.
15. F. Bechstedt and D. Reichardt, Surf. Sci. 202 (1988) 58.
16. X.M. Zheng and P.V. Smith, Surf. Sci. 253 (1991) 395.
17. S. Iarlori, G. Galli, F. Gygi, M. Parrinello and E. Tosatti, Phys. Rev. Lett. 69 (1992) 2947.
18. B.N. Davidson and W.E. Pickett, Phys. Rev. B 49 (1994) 11253.
19. C. Kress, M. Fiedler and F. Bechstedt, Europhys. Lett. 28 (1994) 433.
20. D.R. Alfonso, D.A. Drabold and S.E. Ulloa, Phys. Rev. B 51 (1995) 14669.
21. S. Pepper, Surf. Sci. 123 (1982) 47.
22. For many years the value of 2 eV has been cited in the literature. However, within the fundamental gap (≲,5.5 eV) the EELS spectrum in Ref. [19] exhibits an onset at about 1 eV and a loss maximum at 2.1 eV. Pepper itself [19] identified the surface band gap energy with the onset value.
23. R. Stumpf and M. Scheffler, Comput. Phys. Commun. 79 (1994) 447.
24. B. Wenzien, P. Kackell and F. Bechstedt, Surf. Sci. 307-309 (1994) 989.
25. G. Jungnickel, A. Porezag, T. Frauenheim, W.R.L. Lambrecht, R. Segall and J.C. Angus, Mater. Res. Soc., Spring Meeting 1995, Pittsburgh.
26. J. Paloheimo and J. Von Boehm, Phys. Rev. B 48 (1993) 16948.
27. H. Kahlert, O. Leitner and G. Leising, Synth. Met. 17 (1987) 467.
28. S. Evans, Proc. R. Soc. London A 360 (1978) 427.