The interaction of Ag atoms with a defective MgO(001) surface was systematically studied based on density functional theory. The Ag clusters were deposited on neutral and charged oxygen vacancies of the MgO(001) surface. The structures of Ag clusters take the shape of simple models of two- or three-dimensional (2D and 3D) metal particles deposited on the MgO surface. When the nucleation of the metal clusters occurred in the Fs (missing neutral O) centre, the interaction with the substrate was considerably stronger than that in the Fs+ (missing O−) centre. The results showed that the adsorption of Ag atoms on the MgO surface with oxygen vacancy was stronger than on a clear MgO surface, thereby attracting more Ag atoms to cluster together, and forming atomic islands.

Effects of O Defects on Adsorption of Small Ag Clusters on a MgO(001) Surface. Y.H.Deng: Chinese Physics B, 2010, 19[1], 017301