Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedron and cubic
- 66 Downloads
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.
KeywordsSilicon fullerenes Frank-Kasper polyhedron cubic
Unable to display preview. Download preview PDF.
- Kresse G and Furthmüller G 1996Phys. Rev. B55 11 169Google Scholar
- Kumar V, Esfarjani K and Kawazoe Y 2002 inClusters and nanomaterials, Springer Series in Cluster Physics (eds) Y Kawazoeet al (Heidelberg: Springer Verlag) p. 9Google Scholar
- Kumar V and Kawazoe Y 2002bPhys. Rev. B65 073404Google Scholar
- Perdew J P 1991 inElectronic structure of solids ’91 (eds) P Ziesche and H Eschrig (Berlin: Akademie Verlag)Google Scholar