Abstract
We have investigated the adsorption of ZnO, atomic Zn, atomic O and (ZnO)n on the flat MgO(001) surface by means of density functional calculations. A single ZnO molecule prefers to bind in a position parallel to the surface with the zinc atom above a surface oxygen atom and the oxygen above a magnesium atom. Adsorption of a pair of ZnO molecules leads to the formation of (ZnO)2 on the surface with geometric parameters slightly distorted from those of the free molecule, providing an indication of surface interaction with the adsorbate. Finally, the trimer forms on the surface with the same general shape as the gas phase trimer, but with angular distortions influenced by surface-molecule interactions. The effects of increasing surface coverage are also explored.
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