Abstract
AbstractMSINDO calculations are presented for the coadsorption of Cu and Ga atoms as clusters and islands on the MgO(100) surface. The surface is simulated by a (8 × 8 × 3) Mg96O96 cyclic cluster. The relative number of Cu and Ga atoms was varied in order to understand the influence of copper rich and gallium rich phases. It was found that the copper atoms have a dominating influence on the structural arrangement in mixed phases. The adsorption sites of Cu and Ga atoms are preferably O atoms, but in mixed phases these sites are usually occupied by Cu atoms.
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