A theoretical investigation on the structures and stabilities of C60X18 and C70X10 (X = H, F, Cl, and Br)

Abstract

A density functional theory study was performed on fullerene derivatives C60X18 and C70X10 (X = H, F, Cl, and Br). The calculated results show that the lowest energy isomers are IPR-satisfying for C60X18 (X = H, F, Cl, and Br). It is found that the addition patterns of X (X = Cl and Br) are different from those of X (X = H and F) for C60, demonstrating that the stability of fullerene derivatives is partly attributed to the steric repulsion and electronegativity of added atoms. However, the lowest energy isomers are IPR-violating for C70X10 (X = H, F, and Cl), suggesting that many more fullerene derivatives may violate the isolated pentagon rule.