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.
|ジャーナル||Physical Review Letters|
|出版ステータス||Published - 2001 7 23|
ASJC Scopus subject areas
- Physics and Astronomy(all)