Theoretical investigation of stable structures of Ge 6 clusters with various negative charges

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

Abstract

Nine isomers of Ge 6, Ge 6 2-, Ge 6 4-, and Ge 6 -6 have been searched for by the MP2/6-31 + G(d), B3LYP/6-311 + G(d), and B3LYP/LANL2DZ electronic structure calculations. Totally 16 isomers are found: six Ge 6, three Ge 6 2-, five Ge 6 4-, and two G 6 6-. We discovered that the predicted stable shapes of Ge 6 2-, Ge 6 4-, and Ge 6 6- are octahedral, pentagonal pyramidal, and hexagonal, respectively, which agrees well with the Wade rule. It is concluded that the electron counting rule governs the structural preference in Ge anion clusters as well as in Si anion clusters.

Original languageEnglish
Pages (from-to)534-538
Number of pages5
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume71
Issue number6
DOIs
Publication statusPublished - 2007 Jun

Keywords

  • Ab initio molecular orbital calculations
  • Density functional theory calculations
  • Germanium anion cluster
  • Wade rule

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry

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