Metal-encapsulated fullerenelike and cubic caged clusters of silicon

V. Kumar, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

375 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number045503
Pages (from-to)455031-455034
Number of pages4
JournalPhysical Review Letters
Volume87
Issue number4
Publication statusPublished - 2001 Jul 23

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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