Initial stage of Ag deposition on regular MgO(001) surface: A DFT study

Abstract: The Ag/MgO(001) system has been studied by first-principle method based on density function theory, adsorption of Ag n (n =1–5) clusters on MgO(001) surface have been investigated to elucidate the initial stage of Ag atom deposition on MgO surface. It was found that the preferential adsorption site for an isolated Ag atom is directly above the surface oxygen atom and a weak bond is formed. Various structural configurations have been examined for the Ag n clusters and standing planar structures were found to be energetically more stable than flat planar structures. Energy and electronic properties revealed that with the increase of Ag coverage, the interaction of adsorbate–adsorbate bonds prevails over adsorbate–substrate bonds, leading to a Volmer–Weber mode deposition. [Copyright &y& Elsevier]