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

Marian W. Radny, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)745-747
Number of pages3
JournalMaterials Transactions
Volume48
Issue number4
DOIs
Publication statusPublished - 2007 Apr 1

Keywords

  • Cluster
  • Metal doping
  • Silicon
  • Silicon dimers

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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