Searching for the optimum structures of alloy nanoclusters

Abstract

Recent advances in computational methods for searching for the most stable structures of alloy nanoparticles are reviewed. A methodology based on extensive global optimization searches within an empirical potential model in conjunction with structure recognition algorithms and subsequent density-functional local relaxation of the lowest-energy structures pertaining to each different structural basin is proposed. Applications to different systems, including Cu–Ag, Cu–Au, Ni–Ag, Co–Ag, Co–Au, Ni–Au and Pd–Pt clusters, are presented.