Novel caged clusters of silicon: Fullerenes,Frank-Kasper polyhedron and cubic |
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Authors: | Vijay Kumar |
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Affiliation: | (1) Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, 980-8577 Sendai, Japan;(2) Dr Vijay Kumar Foundation, 45 Bazaar Street, K. K. Nagar (West), 600 078 Chennai, India |
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Abstract: | 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. |
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Keywords: | Silicon fullerenes Frank-Kasper polyhedron cubic |
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