Hostname: page-component-669899f699-8p65j Total loading time: 0 Render date: 2025-04-26T04:52:59.341Z Has data issue: false hasContentIssue false
  • English
  • Français

Diamond {111} Surface: Graphitization or Reconstruction?

Published online by Cambridge University Press:  15 February 2011

G. Jungnickel ,
D. Porezag ,
Th. Frauenheim ,
W. R. L. Lambrecht ,
B. Segall  and
J. C. Angust
Th. Frauenheim
Affiliation:
Institut für Physik, Theoretische Physik III, Technische Universität Chemnitz, D-09009 Chemnitz, Germany
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland OH 44106-7079, U.S.A.
J. C. Angust
Affiliation:
Department of Chemical Engineering, Case Western Reserve University, Cleveland OH 44106-7217, U.S.A.
Get access

Abstract

The reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 383: Symposium I – Mechanical Behavior of Diamond and Other Forms of Carbon , 1995 , 349
Copyright
Copyright © Materials Research Society 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. Lander, J. J. and Morrison, J., Surf. Sci. 4, 241 (1966)Google Scholar
2. Pate, B. B., Surf. Sci. 165, 83 (1986).Google Scholar
3. Pepper, S. V., Surf. Scd. 123, 47 (1982).Google Scholar
4. Hamza, A. V., Kubiak, G. D., and Stulen, R. H., Surf. Sci. 206, L833 (1988).Google Scholar
5. Vanderbilt, D. and Louie, S. G., Phys. Rev. B 30, 6118 (1984).Google Scholar
6. Pandey, K. C., Phys. Rev. Lett. 47, 1913 (1981); 49, 233, (1982).Google Scholar
7. Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W., and Lauer, S., Phys. Rev. B 48 18189 (1993).Google Scholar
8. Schmidt, W. G. and Bechstedt, F., Phys. Rev. Lett., to be published.Google Scholar
9. Ancilotto, F., Andreoni, W., Selloni, A., Car, R., and Parinello, M., Phys. Rev. Lett. 65, 3148 (1990).Google Scholar
10. larlori, S., Galli, G., Gygi, F., Parrinello, M., and Tosatti, E., Phys. Rev. Lett. 69, 2947 (1992).Google Scholar
11. Kress, C., Fiedler, M., and Bechstedt, F., Europhys. Lett. 28, 433 (1994)Google Scholar
12. Northrup, J. E. and Cohen, M. L., Phys. Rev. Lett. 49, 1349 (1982).Google Scholar
13. Davidson, B.N. and Pickett, W., Phys. Rev. B 49, 14770 (1994).Google Scholar
14. Phillips, J. C., Surf. Sci. 40, 459 (1973).Google Scholar
15. Lambrecht, W. R. L., Lee, C. H., Segall, B., Angus, J. C., Li, Z., and Sunkara, M., Nature 364, 607 (1993).Google Scholar
16. Tamor, M. and Hass, K. C., J. Mater. Res. 5, 2273 (1990).Google Scholar
17. Blaudeck, P., Frauenheim, Th., Porezag, D., Seifert, G., and Fromm, E., J. Phys. Condens. Matter 4, 6389 (1992).Google Scholar
18. Porezag, D., Frauenheim, Th., Köhler, Th., Seifert, G. and Kashner, R., Phys. Rev. B, to be published.Google Scholar
19. Blaudeck, P., Frauenheim, Th., Busmann, H.-G., and Lill, T., Phys. Rev. B 49, 11409 (1994).Google Scholar
20. Frauenheim, Tb., Blaudeck, P., Stephan, U., and Jungnickel, G., Phys. Rev. B 48, 4823 (1993); Th. Frauenheim, C. Jungnickel, Th. Kbhler, and U. Stephan, J. Non-Cryst. Solids 182, 186 (1995), and refs. therein.Google Scholar
21. De Vita, A., Calli, C., Car, R., and Canning, A., Bull. Am. Phys. Soc. 40, 597 (1995); and private communication.Google Scholar
22. Mitsuda, Y., Yamada, T., Cuang, T.J., Seki, H., Ching, R. P., Huang, J. Y., and Sben, Y. R., Surf. Sci 257 L633 (1991).Google Scholar
23. Ancilotto, F. and Selloni, A., Phys. Rev. Lett. 68, 2640 (1992).Google Scholar
24. Fallon, D. J. and Brown, L. M., Diamond &: Rel. Mater. 2, 1004 (1993).Google Scholar
25. Stoner, B. Rt., Class, J. T., Bergman, L., Nemanich, R. J., Zoltal, L. D., and Vandersande, J. W., J. Electron. Materials 21, 629 (1992).Google Scholar
26. Landstrass, M. I. and Ravi, K. V., Appl. Phys. Lett. 55, 975 (1989); M. I. Landstrass and K. V. Ravi, Appl. Phys. Lett. 55, 1391, (1989).Google Scholar
27. Albin, S., and Watkins, L., IEEE Electron. Device Lett. 11, 159 (1990).Google Scholar
28. Angus, J. C. and Evans, E. A., in Novel Forms of Carbon, ed. Renschler, C. L., Cox, D., Pouch, J., and Achiba, Y., Mater. Res. Soc. Symup. Proc. Vol. 349 (1994) p. 385, and refs. therein.Google Scholar
29. Badzian, A. Rt., Badzian, T., Roy, R., Messier, R.,and Spear, K. E., Mat. Res. Bull. 23, 531 (1988).Google Scholar