Chemisorption of H on Magnetic Ni(001)

A theoretical investigation of an ordered $p(1\mathrm{}\times 1)$ H overlayer on Ni(001) shows a marked reduction of the surface Ni moment to ∼0.2${\mathrm{\mu }}_{\mathrm{B}}$ (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.