Localization energies and kinetic stability of C 86 fullerene isomers

Abstract

Cation and anion localization energies (cation and anion LEs) for carbon atoms in 19 isolated-pentagon isomers of the C 86 fullerene were calculated using the PM3 method. Minimum anion LE (min anion LE) in a molecule proved to be very useful as a measure of kinetic stability for fullerenes. We presumed that isolable or extractable isomers must have both relatively large heats of atomization and relatively large min anion LEs. Only two fullerene isomers of C 86 were then predicted to be not only thermodynamically but also kinetically stable. In contrast to C 84, it does not seem that many isomers can be extracted from the fullerene soot.