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Teoret. i eksperim. khimiya. 2004. Vol.40 No. 5. p. 265-268

Structural and Electronic Properties of Endohedral Metallofullerenes:
Isomers Y2C2@C82 and Y2@C84


A. N. Enyashin, A. L. Ivanovskii

Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
91 Pervomaiskaya Ul., 620219 Ekaterinburg, Russian Federation. E-mail: ivanovskii@ihim.uran.ru

Quantum-chemical studies were carried out on the structure and the electronic properties of novel endohedral metallofullerene Y2C2@C82 in comparison with isomeric molecule Y2C82 . The interaction between the encapsulated cluster Y2C2 and the C82 cage is ionic. The electronic spectrum of Y2C2@C82 differs markedly from that of the parent fullerene C82 and has a metal-like type. The obtained results are compared with available experimental data.

Key word endoherdal metallofullerenes, isomers, structure, electronic properties.