First-principles study on B12 clusters in Si

Jun Yamauchi, Nobutoshi Aoki, Ichiro Mizushima

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The ab initio calculation is reported on the B12 clusters in crystalline Si, whose existence has been recently suggested experimentally. We investigated the atomic and the electronic structures for two possible configurations of B12 clusters; icosahedron and cubo-octahedron. We found that both of the clusters capture the valence electrons, which results in the generation of an unoccupied level in the valence band of crystalline Si. It was also found that the icosahedral B12 in Si is more stable than the cubo-octahedral B12, although the symmetry of a cubo-octahedron (Oh) is more favorable to crystalline Si than that of an icosahedron (Ih). The calculated results suggest that the experimentally observed B12 clusters take the icosahedral configuration.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number16
Publication statusPublished - 1997 Apr 15
Externally publishedYes

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Crystalline materials
Valence bands
valence
Electronic structure
configurations
Electrons
electronic structure
symmetry
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles study on B12 clusters in Si. / Yamauchi, Jun; Aoki, Nobutoshi; Mizushima, Ichiro.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 55, No. 16, 15.04.1997.

Research output: Contribution to journalArticle

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