The Effect of the Range of the Potential on the Structures of Clusters

Jonathan P. K. Doye, David J. Wales R. Stephen Berry

J. Chem. Phys. 103, 4234-4249 (1995)


We investigate the structures of clusters bound by the Morse potential by mapping the structure of the global minimum as a function of both cluster size and the range of the pair potential. We consider values of the range parameter appropriate to a loosely-bound diatomic molecule (longest), two C60 molecules (shortest), and at regular intervals between these two limits. We have studied all cluster sizes with 25 atoms or less and a selection of sizes containing between 35 and 80 atoms. The effect of decreasing the range of the potential is to destabilise strained structures. For the larger clusters the structure of the global minimum changes from icosahedral to decahedral to face-centred cubic as the range is decreased. We have also investigated the effects of temperature on the equilibrium structure by performing a model calculation for a 75-atom cluster.

The full article can be obtained from JCP online.
See also the entry for Morse clusters in the Cambridge Cluster Database.
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J. Doye © 1996