Theoretical Studies on Endofullerenes X@C n (X = He, Ne, Ar; n = 20, 24, 30, 32, 40, 50, 60)

Abstract

The equilibrium geometries, electronic structures, and binding energies between the noble gases X (X = He, Ne, Ar) and C n (n = 20, 24, 30, 32, 40, 50, 60) in X@C n were calculated at B3LYP level of theory using 6‐31G* and 6‐311G* basis sets. We expect that the introduction of He, Ne, and Ar into C n creates molecules with a high energy content. The relative stabilities of C n fullerenes and corresponding endohedrals X@C n are discussed.