DFT study of endohedral complexes of group V atoms with C_(60)

摘要

The electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the C_(60) cage have been investigated. The calculations reveal that all these species are stable, though the formation of Sb@C_(60) and Bi@C_(60) is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C_(60) and Bi@C_(60) is found to be significantly smaller than pristine C_(60), suggesting the reactivity of these complexes.