We have calculated a new stable structure and the electronic structure of boron clusters in silicon crystal. According to our calculation, which was based on the first-principles local density functional approach for clusters, the cubo-octahedral 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 cluster should act as a double acceptor.
REFERENCES
1.
H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, and R. E. Smalley, Nature 318, 162 (1985).
2.
3.
4.
L.
Hanley
, J. L.
Whitten
, and S. L.
Anderson
, J. Phys. Chem.
92
, 5803
(1988
).5.
I.
Mizushima
, M.
Watanabe
, A.
Murakoshi
, M.
Hotta
, M.
Kashiwagi
, and M.
Yoshiki
, Appl. Phys. Lett.
63
, 373
(1993
);I.
Mizushima
, A.
Murakoshi
, M.
Watanabe
, M.
Yoshiki
, M.
Hotta
, and M.
Kashiwagi
, Jpn. J. Appl. Phys. 1
33
, 402
(1994
).6.
J. Yamauchi, N. Aoki, and I. Mizushima, in Abstracts of 51st Annual Meeting, Kanazawa, 1996 (Physical Society of Japan, Tokyo, 1996), p. 68.
7.
A common subgroup of and is The sequences of subgroups of point groups and are and respectively.
8.
9.
10.
H.
Kato
, K.
Yamashita
, and K.
Morokuma
, Chem. Phys. Lett.
190
, 361
(1992
);11.
Y.
Onuki
, I.
Umehara
, Y.
Kurosawa
, N.
Nagai
, K.
Satoh
, M.
Kasaya
, and F.
Iga
, J. Phys. Soc. Jpn.
59
, 2320
(1990
).12.
K.
Sugiyama
, F.
Iga
, M.
Kasaya
, T.
Kasuya
, and M.
Date
, J. Phys. Soc. Jpn.
57
, 3946
(1988
).13.
K.
Hamada
, M.
Wakata
, N.
Sugii
, K.
Matsuura
, K.
Kubo
, and H.
Yamauchi
, Phys. Rev. B
48
, 6892
(1993
).
This content is only available via PDF.
© 1997 American Institute of Physics.
1997
American Institute of Physics
You do not currently have access to this content.
