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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.47  No.11 (2006)  >  pp.2624-2628

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Theoretical Investigation of Stable Structures of Ge6 Clusters with Various Negative Charges

Hideki Kikuchi1), Masae Takahashi1) and Yoshiyuki Kawazoe1)
1) Institute for Materials Research, Tohoku University

Nine isomers of Ge6, Ge62-, Ge64-, 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 Ge66-. We discovered that the predicted stable shapes of Ge62-, Ge64-, and Ge66- 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.

germanium anion cluster, ab initio molecular orbital calculations, Wade rule, density functional theory calculations

Received: July 27, 2006
Accepted: October 06, 2006 , Published online: November 15, 2006
Copyright (c) 2006 The Japan Institute of Metals



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