Growth and magic behavior of metal encapsulated silicon clusters

Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Metal encapsulated silicon clusters M@Sin (M = Ti and Cr and n = 8-16) have been studied using ab-init ultrasoft pseudopotential method. Several structures for each cluster have been optimized to obtain the lowest energy isomers. Our results show that cage strucntures begin to form at the size of n = 12 for Cr@Sin and 13 for Ti@Sin. For Ti@Sin our results are in excellent agreement with the available experimental results. In smaller size, metal doped silicon clusters have basket structures to be of the lowest energy. The bonding nature in these clusters is discussed from the electronic charge distribution.

Original languageEnglish
Pages (from-to)1429-1432
Number of pages4
JournalMaterials Transactions
Volume45
Issue number5
DOIs
Publication statusPublished - 2004 May

Keywords

  • Cage and basket structures
  • Clusters of silicon
  • Doped
  • Total energy calculations

ASJC Scopus subject areas

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

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