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The thermodynamic properties of fullerene hydrides C60H2n

  • Physical Chemistry of Nanoclusters and Nanomaterials
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Abstract

The equilibrium geometric parameters and normal vibration frequencies of the C60H2, C60H18, and C60H60 molecules were determined using density functional theory at the B3LYP/6-31G* level. The results were used to calculate the thermodynamic properties of the substances in the ideal gas state. The heat capacity of crystalline hydrofullerenes was modeled and the enthalpies of their sublimation estimated. The thermodynamic parameters of the hydrogenation of fullerene C60 were analyzed.

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Authors and Affiliations

  1. Belarussian State University, ul. Leningradskaya 14, Minsk, 220080, Belarus

    L. S. Karpushenkava & G. Ya. Kabo

Authors
  1. L. S. Karpushenkava
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  2. G. Ya. Kabo
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Correspondence to G. Ya. Kabo.

Additional information

Original Russian Text © L.S. Karpushenkova, G.Ya. Kabo, 2008, published in Zhurnal Fizicheskoi Khimii, 2008, Vol. 82, No. 7, pp. 1321–1326.

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Karpushenkava, L.S., Kabo, G.Y. The thermodynamic properties of fullerene hydrides C60H2n . Russ. J. Phys. Chem. 82, 1170–1174 (2008). https://doi.org/10.1134/S0036024408070200

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  • DOI: https://doi.org/10.1134/S0036024408070200

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