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

Hideki Kikuchi; Masae Takahashi; Yoshiyuki Kawazoe

doi:10.2320/matertrans.47.2624

MATERIALS TRANSACTIONS

Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678

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

Hideki Kikuchi, Masae Takahashi, Yoshiyuki Kawazoe

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

JOURNAL FREE ACCESS

2006 Volume 47 Issue 11 Pages 2624-2628

DOI https://doi.org/10.2320/matertrans.47.2624

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Abstract

Nine isomers of Ge₆, Ge₆^2-, Ge₆^4-, and Ge₆^6- 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 Ge₆, three Ge₆^2-, five Ge₆^4-, and two Ge₆^6-. We discovered that the predicted stable shapes of Ge₆^2-, Ge₆^4-, and Ge₆^6- 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.

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