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Molecular-dynamics simulation of the structural stability, energetics, and melting of Cu-n(n=13-135) clusters

Ozdogan, C
Erkoç, Şakir
Cluster properties of copper have been investigated using the Molecular-Dynamics MD technique. The structural stability and energetics of spherical Cu, (n = 13 - 135) clusters have been investigated at temperatures T = 1 K and T = 300 K. It has been found that the average interaction energy per atom in the cluster decreases and reaches an asymptotic value as cluster size increases. The melting behaviour of clusters n = 13 and n = 55 have been investigated. It has been found that the melting temperature decreases as cluster size increases, and for clusters with multishell structures melting starts from the outermost shell. In the simulation an emprical potential energy function (PEF) proposed by Erkoc has been used, which contains two-body atomic interactions.