Cubo-octahedral B12 clusters in silicon crystal

Abstract

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 Si54B12H60 clusters, 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.