Electrochemistry and Ab Initio Study of the Dimetallofullerene La₂@C₈₀

Abstract

La2@C80 is a stronger electron acceptor than [email protected]82 and has a remarkably narrow HOMOLUMO gap in comparision to empty fullerenes. This result was derived from the redox potentials of La2@C80 determined by electrochemistry. Ab initio calculations on La2@C80 with an Ih-symmetric C80 cage (see picture on the right) suggest that the partially filled HOMOs are occupied by six electrons from La2. The LaLa distance is 3.45 Å.