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A theoretical approach to C82 and LaC82

โœ Scribed by Shigeru Nagase; Kaoru Kobayashi; Tatsuhisa Kato; Yohji Achiba

Book ID
103036552
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
474 KB
Volume
201
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

In view of the recent experimental interest, the relative stabilities of the Cs2 isomers and the electronic properties of I_aCsz are investigated by means of molecular orbital calculations. It is calculated that the most stable Cs2 isomer has C2 symmetry, as detected most abundantly via NMR measurement. An interesting finding is that the electronic structure of La& depends strongly on the position of the La atom. At the energetically most favorable position the electronic state is described as LaWi;, as suggested from the EPR measurement. It is predicted that the La atom is trapped inside the cage of C2 symmetry and is strongly bound to the cage carbons; La& has strong electron-donating character.

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