Energetics of the formation of Cu–Ag core–shell nanoparticles

Abstract

This work presents molecular dynamics and Monte Carlo simulations aimed at developing an understanding of the formation of core–shell Cu–Ag nanoparticles. The effects of surface and interfacial energies were considered and used to form a phenomenological model that calculates the energy gained upon the formation of a core–shell structure from two previously distinct, non-interacting nanoparticles. In the majority of cases, the core–shell structure was found to be energetically favored. Specifically, the difference in energy as a function of the radii of the individual Cu and Ag particles was examined, with the assumption that a core–shell structure forms. In general, it was found that the energetic gain from forming such a structure increased with increasing size of the initial Ag particle. This result was interpreted as a result of the reduction in surface energy. For two separate particles, both Cu and Ag contribute to the surface energy; however, for a core–shell structure, the only contribution to the surface energy is from the Ag shell and the Cu contribution is changed to a Cu–Ag interfacial energy, which is always smaller.