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

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Detail(s)

Original languageEnglish
Pages (from-to)8985-8995
Journal / PublicationJournal of Chemical Physics
Volume120
Issue number19
Publication statusPublished - 15 May 2004
Externally publishedYes

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.

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