The local electronic structure of controversial structural models for the H-induced (1 x 2)- reconstruction of Ni(110) was examined via a self-confident tight-binding scheme including sp-d-band hybridization and all valence electron hopping interactions among the chemisorbed H and the Ni substrate. Comparison of the results with UPS experiments give significantly better agreement for a H-induced pairing-row registry at the Ni surface than for an assumed missing-row configuration. The reconstruction was found to be caused mainly by a H-induced progressive lowering of d-band states for an increasing row-pairing-like displacement of Ni[1¯10] rows at the Ni selvedge. This shift of electronic states to negative energies occurred beyond 1ML coverage of H and was dominant at the topmost Ni layer of the pairing-row model.

Theoretical Study of the H-Induced (1 x 2)-Reconstruction at the Ni(110) Surface. H.J.Brocksch, K.H.Bennemann: Surface Science, 1987, 179[2-3], L91-101