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Issue 8, 1994
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Clusters of C60 molecules

Abstract

Clusters of 13, 19 and 55 C60 molecules are investigated by molecular dynamics simulation and in terms of their potential-energy surfaces. For (C60)55 nearly 3000 rearrangement pathways have been calculated and compared with a similar sample for a 55-atom cluster bound by the simpler Lennard-Jones potential. Striking differences are revealed between these systems, both in terms of the potential-energy surface and thermodynamic properties. These results are due to the shorter range of the C60 intermolecular potential: for example, the rearrangement mechanisms of (C60)55 are generally much more localised that those of LJ55.

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Article type: Paper
DOI: 10.1039/FT9949001061
Citation: J. Chem. Soc., Faraday Trans., 1994,90, 1061-1063
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    Clusters of C60 molecules

    D. J. Wales, J. Chem. Soc., Faraday Trans., 1994, 90, 1061
    DOI: 10.1039/FT9949001061

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