Size dependence of the lattice parameter for Pd clusters: A molecular-dynamics study

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Abstract
Small Pd clusters with diameters ranging from 14 to 30 Å have been studied using molecular dynamics with a many-body potential derived from first-principles calculations in bulk Pd. The results for the structural properties of these clusters are compared with recent experimental data obtained for Pd clusters embedded in an amorphous matrix. These calculated results for free clusters correlate rather well with the experiments. The main conclusions of the present study are that the amorphous matrix does not substantially affect the cluster structure, and that the many-body potential is appropriate for cluster calculations. © 1996 The American Physical Society.