Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7-Si11

Xiaolei Zhu, X. C. Zeng

Research output: Contribution to journalArticle

152 Scopus citations

Abstract

The structure and relative stability of small silicon clusters was studied using ab initio all-electron molecular-orbital calculations. All-electron molecular-orbital methods with including electron correlation effects in the determination of the cluster geometry was used. It was found that the structures of small clusters were different from the tetrahedral coordination characteristic of bulk silicon.

Original languageEnglish (US)
Pages (from-to)3558-3570
Number of pages13
JournalJournal of Chemical Physics
Volume118
Issue number8
DOIs
StatePublished - Feb 22 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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