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Computer simulation of the infrared spectra of endohedral metallofullerenes Li2C60 and Na2C60

  • Fullerenes and Atomic Clusters
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Abstract

Using the Gaussian03 computer software, the infrared spectra of endohedral Li2C60 and Na2C60 are calculated by the Hartree-Fock method in the 3–21G basis set. The calculation is carried out for three cases: (i) metallofullerenes without a solvent, (ii) metallofullerenes in a toluene solution, and (iii) metallofullerenes in a tetrahydrofuran solution. The effect of a solvent on the energetic, electrical, and spectral characteristics of the metallofullerenes is studied.

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  1. Voronezh State University, Universitetskaya pl. 1, Voronezh, 394693, Russia

    E. V. Butyrskaya & S. A. Zapryagaev

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  1. E. V. Butyrskaya
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  2. S. A. Zapryagaev
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Correspondence to E. V. Butyrskaya.

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Original Russian Text © E.V. Butyrskaya, S.A. Zapryagaev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 613–619.

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Butyrskaya, E.V., Zapryagaev, S.A. Computer simulation of the infrared spectra of endohedral metallofullerenes Li2C60 and Na2C60 . Phys. Solid State 51, 649–656 (2009). https://doi.org/10.1134/S1063783409030354

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  • DOI: https://doi.org/10.1134/S1063783409030354

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