On the lowest-energy structure of binary Zn–Cd nanoparticles: Size and composition

An evolutionary algorithm was employed to discover global minimum structures of zinc–cadmium nanoclusters that were modeled with an empirical potential. We studied the growing pattern of clusters with equal composition of both zinc and cadmium, which is important to understand, at an atomic level, the first stages of the formation of nanoparticles. Magic-number structures arise for Zn 12 Cd 12 and Zn 19 Cd 19 . Variation in the composition of the 38-atom cluster leads to several structural motifs, being mixed decahedral-close-packed and truncated octahedron the most stable ones. Preferentially, zinc atoms occupy core sites whereas cadmium emerges on the surface.