Metal-encapsulated fullerenelike and cubic caged clusters of silicon

V. Kumar, Y. Kawazoe

研究成果: Article査読

376 被引用数 (Scopus)

抄録

The study of metal-encapsulated caged clusters of silicon having even number of valance electrons was presented. For this analysis ab initio pseudopotential plane wave calculations were performed within the spin-polarized generalized gradient approximation for the exchange-correlation energy. Silicon was found to form fullerenelike and cubic cage clusters depending upon the size of metal atom. A covalent bonding was found in these clusters and having a molecular orbital gap≅ 1.5 eV. A large gap of 2.35 eV was observed for the Frank-Kasper polyhedron of clusters.

本文言語English
論文番号045503
ページ(範囲)455031-455034
ページ数4
ジャーナルPhysical Review Letters
87
4
出版ステータスPublished - 2001 7 23

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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