Novel caged clusters of silicon: Fullerenes, Frank–Kasper polyhedron and cubic

Bulletin of Materials Science

关键词: Silicon;    fullerenes;    Frank–Kasper polyhedron;    cubic.;   

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

We review recent findings of metal (M) encapsulated caged clusters of Si and Ge obtained from computer experiments based on an ab initio pseudopotential method. It is shown that one M atom changes drastically the properties of Si and Ge clusters and that depending upon the size of the M atom, cages of 14, 15, and 16 Si as well as Ge atoms are formed. In particular M@Si16 silicon fullerene has been obtained for M = Zr and Hf, while a Frank–Kasper polyhedron has been obtained for M@X16, X = Si and Ge. These clusters show high stability and large highest occupied–lowest unoccupied molecular orbital (HOMO–LUMO) gaps which are likely to make these species strongly abundant. A regular icosahedral M@X12 cluster has also been obtained for X = Ge and Sn by doping a divalent M atom. Interactions between clusters are rather weak. This is attractive for developing self-assembled cluster materials.

【 授权许可】

CC BY