MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Structure and Stability of the Frank-Kasper W@Si12, and Ti@Si15 and Ti@Si16 Clusters
Marian W. RadnyYoshiyuki Kawazoe
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2007 Volume 48 Issue 4 Pages 745-747

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Abstract

Ab initio density functional theory plane wave and linear combination of atomic orbitals pseudopotential methods are used to study the stabilities of W@Si12, Ti@Si15 and Ti@Si16 encapsulated clusters. It is shown that three stable W@Si12 isomers and four stable isomers for Ti@Si15 and Ti@Si16 belong to the Frank-Kasper configuration space. Good agreement of the calculated electron affinities with the experimental data provides a clue on the structures of Ti@Si15 which is shown to resemble that for the dimerised Si(001)2×1 surface.

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© 2007 Society of Nano Science and Technology
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