Theoretical investigation of stable structures of Ge6 clusters with various negative charges

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Nine isomers of Ge6, Ge62-, Ge 64-, and Ge66- 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 Ge6, three Ge62-, five Ge64-, and two Ge 66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge 66- 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)2624-2628
Number of pages5
JournalMaterials Transactions
Volume47
Issue number11
DOIs
Publication statusPublished - 2006 Nov

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Theoretical investigation of stable structures of Ge<sub>6</sub> clusters with various negative charges'. Together they form a unique fingerprint.

Cite this