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 language | English |
|---|---|
| Article number | 045503 |
| Pages (from-to) | 455031-455034 |
| Number of pages | 4 |
| Journal | Physical Review Letters |
| Volume | 87 |
| Issue number | 4 |
| Publication status | Published - 2001 Jul 23 |