DFT investigation of the geometrical and electronic structures of C35X (X = B, N and Si) clusters

Geometrical and electronic structures of C35X fullerenes with X = B, N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D-6h structure of C-36 have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites wh ere the carbon atom contributes significantly to the frontier orbitals of C -36 and has the weakest interaction with its nearest-neighbor atoms. The re lative stability of C35Si and C35B (C35N) has been investigated and high ch emical reactivity of C35Si has been predicted.