Ab initio quantum chemical investigation of several isomers of anionic Si6

Masae Takahashi, Yoshiyuki Kawazoe

研究成果: Article査読

15 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)475-480
ページ数6
ジャーナルChemical Physics Letters
418
4-6
DOI
出版ステータスPublished - 2006 2 6

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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