Theoretical study of metallofullerenes M@C32

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.