Small Fullerenes with BN Belts: A Density Functional Theory Investigation

Abstract

Density functional calculations have been carried out on a series of BCN hybrid fullerenes with certain substitution patterns in comparison with their parent compounds Cn (n = 30, 32, 36, 38, 40, 44, 48, 50, 52). The substitutional structures, energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, ionization potentials, electron affinities, as well as molecular electrostatic potentials have been systematically investigated. The following important points of BCN hybrid fullerenes are stressed: The present studied fullerenes, comprising tubular "belt" and polar "cap", could be divided into three types of structure; each has different indexes of tubular structure and terminal caps. The properties of BCN hybrid fullerenes depend on the type of "tubular belt + polar cap" structures, especially, the HOMO and LUMO characters and MEPs of BCN fullerene are strongly governed by their structure types.