Theoretical Investigation of Stable Structures of Ge6 Clusters with Various Negative Charges
نویسندگان
چکیده
Nine isomers of Ge6, Ge6 , Ge6 , and Ge6 6have 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 , five Ge6 , and two Ge6 . We discovered that the predicted stable shapes of Ge6 , Ge6 , and Ge6 6are 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. [doi:10.2320/matertrans.47.2624]
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