Theoretical study of metallofullerenes M@C-32

Abstract

14 systems of metal atoms, embedded inside the C-32 cage, have been calculated and analyzed using the ab initio quantum chemistry Gamess program. We study their electronic structure, compare their stability. The metal atom with even electrons interjected inside the C-32 cage is more stable than the metal atom with odd electrons. Ti@C-32 system is the most stable in the 14 metallofullerenes. (C) 1998 Elsevier Science B.V.