Hostname: page-component-76fb5796d-qxdb6 Total loading time: 0 Render date: 2024-04-25T08:38:32.171Z Has data issue: false hasContentIssue false
  • English
  • Français

Cubo-Octahedral B12 Clusters In Silicon Crystal

Published online by Cambridge University Press:  15 February 2011

M. Okamoto ,
K. Hashimoto  and
K. Takayanagi
M. Okamoto
Affiliation:
Takayanagi Particle Surface Project, ERATO, Japan Science and Technology Corporation, 2–13–3 Akebono, Tachikawa, Tokyo 190, Japan
K. Hashimoto
Affiliation:
Takayanagi Particle Surface Project, ERATO, Japan Science and Technology Corporation, 2–13–3 Akebono, Tachikawa, Tokyo 190, Japan
K. Takayanagi
Affiliation:
Takayanagi Particle Surface Project, ERATO, Japan Science and Technology Corporation, 2–13–3 Akebono, Tachikawa, Tokyo 190, Japan
Get access

Abstract

A new stable structure and the electronic structure of boron clusters in silicon crystal have been calculated using the first-principles local density functional approach for Si54B12H60 clusters. According to our calculation, the cubo-octahedral B12 cluster was found to be more stable than the icosahedral one proposed previously. The total energy difference was about 4.6 eV. The analysis of the partial density of states showed that the cubo-octahedral B12 cluster should act as a double acceptor.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 442: Symposium E – Defects in Electronic Materials II , 1996 , 255
Copyright
Copyright © Materials Research Society 1997

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

1. Kroto, H. W., Heath, J. R., O'Brien, S. C., Curl, R. F., and Smalley, R. E., Nature 318,162 (1985).Google Scholar
2. Kawai, R. and Weare, J. H., J. Chem. Phys. 95, 1151 (1991).Google Scholar
3. Emin, D., Phys. Today (January), 55 (1987).Google Scholar
4. Hanley, L., Whitten, J. L., and Anderson, S. L., J. Phys. Chem. 92, 5803 (1988).Google Scholar
5. Mizushima, I., Watanabe, M., Murakoshi, A., Hotta, M., Kashiwagi, M., and Yoshiki, M., Appl. Phys. Lett. 63, 373 (1993); I. Mizushima, A. Murakoshi, M. Watanabe, M. Yoshiki, M. Hotta, and M. Kashiwagi, Jpn. J. Appl. Phys. Part 1 33, 402 (1994).Google Scholar
6. Yamauchi, J., Aoki, N., and Mizushima, I., in Abstract of 51 st annual meeting, (Phys. Soc. Japan, Tokyo, 1996), p. 68.Google Scholar
7. Common subgroup of Ih and T d is C3v. Sequences of subgroups of point group I h and T d are I h ⊃D 3d ⊃C 3v ⊃ C 3 , and Oh ⊃ T d ⊃ C3v, ⊃ C3 , respectively.Google Scholar
8. Lipscomb, W. N. and Britton, D., J. Chem. Phys. 33, 275 (1960).Google Scholar
9. Vosko, S. J., Wilk, L., and Nusair, M., Can. J. Phys. 58, 1200 (1980).Google Scholar
10. Kato, H., Yamashita, K., and Morokuma, K., Chem. Phys. Lett. 190, 361 (1992); H. Kato, K. Yamashita, and K. Morokuma, Bull. Chem. Soc. Jpn. 66, 3358 (1993).Google Scholar
11. Onuki, Y., Umehara, I., Kurosawa, Y., Nagai, N., Satoh, K., Kasaya, M., and Iga, F., J. Phys. Soc. Jpn. 59, 2320 (1990).Google Scholar
12. Sugiyama, K., Iga, F., Kasaya, M., Kasuya, T., and Date, M., J. Phys. Soc. Jpn. 57, 3946 (1988).Google Scholar
13. Hamada, K., Wakata, M., Sugii, N., Matsuura, K., Kubo, K., and Yamauchi, H., Phys. Rev. B 48, 6892 (1993).Google Scholar
14. Okamoto, M., Hashimoto, K., and Takayanagi, K., to be published in Appl. Phys. Lett.Google Scholar