Structural and Electronic Characteristics of Endohedral Metallofullerenes: Y2C2@C82 and Y2@C84 Isomers |
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| Authors: | Enyashin A N Ivanovskii A L |
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| Institution: | (1) Institute of Solid State Chemistry, Urals Branch, Russian Academy of Sciences, 91 Pervomaiskaya Ul., 620219, Ekaterinburg, Russian Federation |
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| Abstract: | A quantum-chemical study was made of the structure and electronic characteristics of the novel endohedral metallofullerene Y2C2@C82 in comparison with the Y2@C84 isomer. The interactions between the encapsulated Y2C2 cluster and the C82 fullerene cage are ionic in nature. The electronic spectrum of Y2C2@C82 differs greatly from the "parent" C82 fullerene and has a metal-like form. The results are compared with existing experimental data. |
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| Keywords: | endohedral metallofullerenes isomers structure electronic structure |
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