First-principles study of small oxidized silver clusters.

The structure and stability of clusters Ag(n)O+(m), Ag(n)O(m), and Ag(n)O(m)- (n = 1-6, m = 1-2) are studied by using the first-principles method. Calculated results show that the properties studied are strongly dependent on the size and charge state of the clusters, some of which show the odd-even alteration. Generally, the oxidation drives the transition of silver clusters from two-dimensional (2D) to three-dimensional (3D) structures. It is found that the structure with dissociated O2 is more stable if the silver cluster can provide oxygen with enough electrons.