Abstract
A theoretical investigation of an ordered H overlayer on Ni(001) shows a marked reduction of the surface Ni moment to ∼0.2 (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.
- Received 21 November 1984
DOI:https://doi.org/10.1103/PhysRevLett.54.1547
©1985 American Physical Society