Exploring stability of 32-atom gold–silver mixed clusters

In the frame of density functional theory, the lowest energy structures of Au32−nAgn (n = 1–31) clusters are discussed by considering the hollow cage-like and space-filling structures. The calculated results show that the hollow cage-like and space-filling structures are competitive in energy. For Au32−nAgn clusters with sizes n = 1, 2, 5–8, 11, 12, 16, and 18, the hollow cage-like structures are their lowest energy structures. And for the clusters with other sizes, the space-filling structures are the corresponding lowest energy structures. In addition, the Au31Ag cluster with the hollow cage-like configuration is found to be highly stable in structure, and even more stable than the icosahedral Au32 cluster. It believes that the experimentalists are interested in the finding above.