Ab initio quantum chemical investigation of several isomers of anionic Si6

Masae Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

Eight isomers (planar hexagon, benzvalene, Dewar benzene, triangular prismane, bicyclopropenyl, octahedron, chair form, and twist boat form) of Si6, Si62-, Si64-, and Si66-, have been searched for by the MP2 and B3LYP electronic structure calculations. Totally 14 isomers were found: two Si6, six Si62-, five Si64-, and one Si66-. Two of them are different from the eight isomers: deformed triangle Si62-; pentagonal pyramidal Si64-. We discovered that the predicted stable shapes of Si62-, Si64-, and Si66- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with Wade rule.

Original languageEnglish
Pages (from-to)475-480
Number of pages6
JournalChemical Physics Letters
Volume418
Issue number4-6
DOIs
Publication statusPublished - 2006 Feb 6

ASJC Scopus subject areas

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

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