A computational study on the structures and stability of fullerene derivatives C58X18

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 mol−1 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).