Configuration, Energy, and Heat Capacity of Small Spherical Clusters of Atoms

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Abstract
The configuration, energy, vibrational frequency distribution, and heat capacity of very small clusters are calculated. The properties of these clusters are not as expected from extrapolation from large crystal surface properties. The surface energy per unit area is not a smooth function of the radius, and the heat capacity per atom is not a monotonic function of the cluster size. The behavior of the heat capacity gives rise to a peak in the entropy for clusters of between 19 and 43 atoms. The presence of this entropy peak affects vapor phase nucleation. It also causes clusters of about 43 atoms to be metastable with respect to the infinite solid at temperatures above the melting temperature of the solid.

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