Structure and stability of the frank-kasper W@Si12, and Ti@Si15 and Ti@Si16 clusters

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. © 2007 Society of Nano Science and Technology.