Zhanliang Wang

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To determine the geometries of the most stable hept-C(62)X(2) (X = F, Cl, and Br) isomers, all 967 possible hept-C(62)F(2) isomers have been orderly optimized using AM1, HF/STO-3G, B3LYP/3-21G, and B3LYP/6-31G* methods, and chlorofullerenes and bromofullerenes, which are isostructural with five most stable hept-C(62)F(2) isomers, were regarded as candidates(More)
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