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

Suzuki Toshiyasu | Zendy; Maruyama Yusei | Zendy; Kato Tatsuhisa | Zendy; Kikuchi Koichi | Zendy; Nakao Yasuhiko | Zendy; Achiba Yohji | Zendy; Kobayashi Kaoru | Zendy; Nagase Shigeru | Zendy

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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.

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