A theoretical investigation of an ordered p(1×1) H overlayer on Ni(001) shows a marked reduction of the surface Ni moment to {~}0.2μB (which at room temperature gives the impression of a "dead" layer) and the formation of a covalent-metallic bond between H and Ni. These results, along with the calculated equilibrium properties and single-particle spectrum, are discussed and compared to experiment.
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Weinert et al. (1985) studied this question.
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