Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395433 | Computational and Theoretical Chemistry | 2011 | 4 Pages |
Abstract
The structures and stability of fullerene derivatives were obtained from the results of density functional theory calculations that were performed on 6 non-classical and 306 classical isomers of C58X18 (X = H, F, Cl). The calculated results demonstrated that the most energetically stable isomers of C58H18 and C58F18 are heptagon-containing non-classical structures. However, for the X = Cl series of isomers, the classical C58Cl18-1156 isomer is predicted to be over 34 kcal molâ1 energetically stable than the non-classical structures. Structural analysis demonstrates that the size of added atoms plays an important role in determining the structures and stability of C58X18 (X = H, F, Cl).
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Authors
He-Li Zhao, Fusheng Pan, Zuo-Hua Liu, Chang-Yuan Tao, Li-Hua Gan,