Relationship between the geometries, electronic structures, and dopant atom of C35B and C35N

Abstract

The geometrical and electronic structures of substitutionally doped fullerenes C35B and C35N have been studied using the density-functional theory with the local spin density approximation and generalized gradient approximation methods. It is found that the dopant atom has a tendency to substitute the site where the substituted carbon atom has a significant contribution for the frontier orbitals of C36 and that the ground state of C35B is the D2d structure whereas C35N prefers the D6h structure. The reactivities towards a nucleophile or electrophile attack are discussed and the binding energies, vertical ionization potentials, electron affinities and chemical hardnesses are predicted for all the clusters.