Rearrangements of 55-atom Lennard-Jones and (C60)55 clusters

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Abstract
Roughly 3000 rearrangement pathways have been calculated for each of two clusters bound by simple empirical potentials. The first system is the 55‐atom complex described by a pairwise Lennard‐Jones potential. The second consists of 55 C60 molecules with an intermolecular potential obtained by spherically averaging atom–atom Lennard‐Jones terms, as previously employed in bulk simulations. Various properties of the pathways are calculated, such as a cooperativity index and the integrated path length, and the probability distributions are subjected to statistical analysis. Systematic differences between the atomic Lennard‐Jones clusters and the C60molecular clusters are explained in terms of the effective pair potential; e.g., rearrangements of (C60)55 are generally localized because the potential is relatively short ranged. A pseudo‐third‐derivative correction is developed to improve the convergence of the eigenvector‐following method employed to optimize the geometries and follow the pathways.