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To elucidate the initial growth of metal on oxide surface, we studied adsorption of small nickel clusters, Ni n (n=1–5), on MgO(001) surface using first-principles method based on density-functional theory. It was found that the preferential adsorption site for an isolated Ni atom is directly above the surface oxygen atom. A strong covalent bond with partial ionic character is formed between...
The multilayer relaxations of (311), (331) and (210) surfaces of Ni, Cu, Rh, Pd, Ag, Ir and Pt have been investigated by pseudopotential DFT calculations. Our calculations show a relaxation sequence of - +... for the interlayer spacings of all (311) surfaces and - - + ... for all (331) and (210) surfaces. We also found that the surfaces of Ir and Pt had more significant relaxations than other surfaces...
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