Surface-induced melting of metal nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.