Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-25T18:23:33.654Z Has data issue: false hasContentIssue false
  • English
  • Français

Vibrational Signatures of Diamond Surfaces

Published online by Cambridge University Press:  15 February 2011

Th. Köhler ,
Th. Frauenheim ,
D. Porezag  and
M. Pederson
Th. Frauenheim
Affiliation:
Theoretische Physik III, Technische Universitiit, 09107 Chemnitz, Germany
M. Pederson
Affiliation:
NRL, Complex Systems Theory Branch, NRL, Washington D.C.20375
Get access

Abstract

Stable clean and hydrogenated diamond (100) and (111) surface reconstructions found by density-functional molecular-dynamics (DF-MD) are characterized by their vibrational properties. For sufficiently large surface slab supercells we have calculated the surface top-three-layer projected vibrational spectra and reproduced the main features obtained from experiments. The various reconstructions of the diamond surface yield rich spectra of surface modes involving excitations of dimers, trimers and chains. We classify most characteristic surface modes and discuss correlations to peaks observed in surface sensitive experiments. The vibrational spectra represent signatures of the considered surfaces that might be used to understand and to classify as grown diamond surfaces.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 383: Symposium I – Mechanical Behavior of Diamond and Other Forms of Carbon , 1995 , 339
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.)

References

REFERENCES

1. Waclawski, B. J., Pierce, D. T., Swanson, N., Celotta, R. J., J. Vac. Sci. Technol. 21 (1982) 368.Google Scholar
2. Lee, S.-T., Apai, G., Phys. Rev. B 48 (1993) 2684.Google Scholar
3. Busmann, H.-G., Zimmermann-Edling, W., Lauer, S., Hertel, H., Frauenheim, Th., Blaudeck, P., Porezag, D., Surf. Sci. 295 (1993) 340.Google Scholar
4. Iarlori, S., Galli, G., Gygi, F., Parinello, M., Tosatti, E., Phys. Rev. Lett. 69 (1992) 2947.Google Scholar
5. Yang, S. H., Drabold, D. A., Adams, J. B., Phys. Rev. B 48 (1993) 5261.Google Scholar
6. Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., et al., Phys. Rev. B 48 (1993) 18189.Google Scholar
7. Furthmüller, J., Hafner, J., Europhys. Lett. in print.Google Scholar
8. Davidson, B. N., Pickett, W. E., Phys. Rev. B 49 (1994) 11253.Google Scholar
9. Alfonso, D. R., Drabold, D. A., Ulloa, S. E., Phys. Rev. B, in print.Google Scholar
10. Porezag, D., Frauenheim, Th., Köhler, Th., Seifert, G., Kaschner, R., submitted to Phys. Rev. B, Oct. 1994.Google Scholar
11. Zimmermann-Edling, W., Thesis, Universität Freiburg/Breisgau, 1994.Google Scholar
12. Mele, E. J., Allan, D. C., Alerhand, D. L., DiVincenzo, D. P., J.Vac.Sci.Technol. 34 (1985) 1068.Google Scholar
13. Aizawa, T. et al., Phys. Rev. B 48 (1993) 18348.Google Scholar
14. DiNardo, N. J., Thompson, W. A., Schell-sorokin, A. J., Dermuth, J. E., Phys. Rev B 34 (1986) 3007.Google Scholar
15. Jungnickel, G., Porezag, D., Frauenheim, Th., Lambrecht, W. R. L., Segall, B. and Angus, J. C., MRS proceedings 1995, same Volume.Google Scholar