Effect of potential energy distribution on the melting of clusters

Abstract

We find that the potential energy distribution of atoms in clusters can consistently explain many important phenomena related to the phase changes of clusters, such as the nonmonotonic variation of melting temperature with size, the dependence of melting, boiling, and sublimation temperatures on the interatomic potentials, the existence of a surface-melted phase, and the absence of a premelting peak in heat capacity curves. We also find a new type of premelting mechanism in double icosahedral Pd19 clusters, where one of the two internal atoms escapes to the surface at the premelting temperature.