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Electrochemistry and Ab Initio Study of the Dimetallofullerene La 2 @C 80
Author(s) -
Suzuki Toshiyasu,
Maruyama Yusei,
Kato Tatsuhisa,
Kikuchi Koichi,
Nakao Yasuhiko,
Achiba Yohji,
Kobayashi Kaoru,
Nagase Shigeru
Publication year - 1995
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199510941
Subject(s) - ab initio , fullerene , ab initio quantum chemistry methods , electrochemistry , electron , acceptor , chemistry , computational chemistry , atomic physics , condensed matter physics , crystallography , materials science , physics , electrode , molecule , quantum mechanics , organic chemistry
La 2 @C 80 is a stronger electron acceptor than La@C 82 and has a remarkably narrow HOMOLUMO gap in comparision to empty fullerenes. This result was derived from the redox potentials of La 2 @C 80 determined by electrochemistry. Ab initio calculations on La 2 @C 80 with an I h ‐symmetric C 80 cage (see picture on the right) suggest that the partially filled HOMOs are occupied by six electrons from La 2 . The LaLa distance is 3.45 Å.