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.
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China.
Yao
Y
Wang
Xin-Gao
XG
Gong