Calculated ground-state structures of 13-molecule clusters of carbon dioxide, methane, benzene, cyclohexane, and naphthalene

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Abstract
The ground-state structures of 13-molecule clusters of carbon dioxide, methane, benzene, cyclohexane, and naphthalene have been calculated by potential energy minimization, employing -12-6-1 nonbonded atom–atom potential functions. In addition, seven-molecule clusters were calculated for carbon dioxide and benzene. In all cases, noncrystallographic pentagonal motifs were found to stabilize the structures. The coordination polyhedra of the 13-molecule clusters are close to regular icosahedra, much the same as has been reported earlier for noble-gas clusters. The factors, determining the ability of the clusters to adopt this conformation, are discussed.