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Endohedral dimetallofullerenes Sc2@C84 and La2@C80. Are the metal atoms still inside the fullerence cages?

โœ Scribed by Kaoru Kobayashi; Shigeru Nagase; Takeshi Akasaka

Book ID
103038543
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
338 KB
Volume
261
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

In order to provide insight into the motion of metal atoms in endohedral dimetallofullerenes, Sc2@Cs4 and La2@Cso are investigated as typical examples by use of ab initio molecular orbital and nonlocal density functional methods. It is suggested that the two Sc atoms can oscillate with considerable amplitude while the two La atoms can circulate inside the fullerene cage with small barriers of = 5 kcal/mol. It is expected that such metal motions will lead to interesting electronic and magnetic properties.

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