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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
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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.

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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

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