Validity of the weighted HOMO–LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

Abstract

The T value, a general index of kinetic stability defined as a HOMO–LUMO energy separation multiplied by the number of conjugated atoms, can be evaluated meaningfully for isolated-pentagon isomers of fullerenes with up to 120 carbon atoms. Fullerenes with 60+6k carbon atoms have one or more isolated-pentagon isomers with very large T values. Here, k is zero or any integer larger than unity.