First-Principles Study of Small Oxidized Silver Clusters
The structure and stability of clusters Ag
n
O+
m, Ag
n
Om, 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.
Keywords: FIRST PRINCIPLES; GROUND-STATE STRUCTURE; OXIDIZED SILVER CLUSTERS
Document Type: Research Article
Publication date: 01 August 2010
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