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Electrochemistry and Ab Initio Study of the Dimetallofullerene La 2 @C 80

1995; Wiley; Volume: 34; Issue: 10 Linguagem: Inglês

10.1002/anie.199510941

1521-3773

Toshiyasu Suzuki, Yusei Maruyama, Tatsuhisa Kato, Kôichi Kikuchi, Yasuhiko Nakao, Yohji Achiba, Kaoru Kobayashi, Shigeru Nagase,

Boron and Carbon Nanomaterials Research

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.