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.