DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

Abstract

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically 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.