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Structure and energetics of small size noble metal clusters on Zno(0001) ultra-thin layers: A DFT study

Abdelouahab Ouahab, Elhadj Belghithar Bechraiar, Bahmed Daoudi, Abdelkader Khiari, Noureddine Gherraf

Clusters of Noble metals (Ag,Au, Cu, and Pt) with number of atoms of 3, 5 and 7 atoms deposited on ultra-thin polar oxygen terminated layer of ZnO corresponding to the surface (0001 ) are studied within the context of density functional theory (DFT). The slab thickness is varied from 1 to 3 double-monolayers. The calculated adsorption energies of these clusters show significant negative values indicating good adhesion to the semiconductor surface. In general, the adhesion energy decreases with the cluster size. The effect of oxygen surface defect inserted directly under the metallic cluster in some chosen systems is studied. The adhesion energy of the metallic clusters still adhered to the surface is constant in this case but the interaction energy varies in non-regular form.