Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si 12-Si 20

X. L. Zhu, X. C. Zeng, Y. A. Lei, B. Pan

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Abstract

The structure and stability of medium silicon clusters were investigated. The study was carried out with ab initio all-electron molecular orbital calculations. The stability of the lowest-energy structures of Si 12-Si 20 was confirmed using the vibrational frequency analysis. It was observed that the low-lying silicon clusters followed a nonspherical growth pattern. It was also found that the isomers of silicon clusters with lowest CCDS(T)/6-31G(d) single point energy, gave rise to imaginary vibrational frequencies.

Original languageEnglish (US)
Pages (from-to)8985-8995
Number of pages11
JournalJournal of Chemical Physics
Volume120
Issue number19
DOIs
StatePublished - May 15 2004

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ASJC Scopus subject areas

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

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