Abstract
The electronic structure of a semiinfinite crystal with a partial coverage by adatoms is studied within the tight-binding formalism. The effect of the surface is described via the surface Green function method, and the effect of disorder is treated within the coherent potential approximation. The local state densities at/near the surface and the interaction energy of adatoms are calculated as functions of the coverage. The examples representing the case of a gas adsorption on the transition metal surfaces, as well as the adsorption of the transition metal atoms on the transition metal surfaces are investigated numerically.
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Kudrnovský, J., Velický, B. Theory of chemisorption. Czech J Phys 35, 1017–1032 (1985). https://doi.org/10.1007/BF01676363
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DOI: https://doi.org/10.1007/BF01676363