Cu adsorption on the MgO(100) surface

MSINDO calculations are presented for the adsorption of Cu atoms on the MgO(100) surface. The surface is simulated by a (8×8×3) Mg96O96 cluster. This cluster size proved to be favorable for the adsorption of a single Cu atom as compared with various DFT calculations. To test the approach, small adsorbed Cun cluster structures with n=2–6 were studied. It was found that the CuCu interaction is the governing factor in the cluster formation leading to structures similar to the free Cun clusters. Finally, the layer formation was studied with Cun clusters with n=16, 20, 32, 36, 52. It was found that the adsorption of a single double layer is favored over the formation of an arrangement with two double layers. This can be explained by the loss of adsorption energy from the first layer to the MgO surface due to the increased binding between Cu atoms of the first and the second double layer.