Molecular Dynamic Simulation of Coalescence between Silver and Palladium Clusters

Abstract

The coalescence between 135-Ag and 16-Pd clusters was studied through constant temperature molecular dynamic (MD) simulations at 300 K. Initially, the surface energy reduction was dominant. Later, some of the Pd atoms at the surface penetrated into the cluster and induced a further energy decrease. Surface atoms were rearranged to a local five-folded icosahedron structure (Ihp). Pd atoms gradually penetrated the cluster but did not segregate into the cluster core. As a result, a core-shell cluster structure was not observed, which could be explained by the strong mixing nature between Ag and Pd atoms and low kinetic energy.