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Molecular dynamics simulation of shell-symmetric Pd nanoclusters

The melting behaviour of Palladium (Pd) isolated shell-symmetric cubooctahedron and icosahedron nanoclusters, both consisting of 309 atoms, were simulated by Molecular Dynamics (MD) simulation, using the Sutton-Chen many-body potential (SC) for the interaction between the Pd atoms. The thermal, structural and dynamic properties were calculated for the Pd nanoclusters along the heating process. The cubooctahedron nanocluster melts around 1040 K, much lower than the melting point of bulk Pd system (1828.05 K). The icosahedron nanocluster melts around 1070 K. Furthermore, structural and dynamic evidence is found for the pre-melting of the nanoclusters. The outer two shells of the shell-symmetric nanocluster melt prior to their homogeneous melting of the whole nanoclusters.