Abstract: Phys. Rev. B 46 (1992) 1675-1686
M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, B. Reichert,
U. Birkenheuer, and N. Rösch
Ethylene on Ni(110). An Experimental and Theoretical Determination of the 2D Bandstructure
Phys. Rev. B 46 (1992) 1675-1686.
[Jul. 15, 1992]
We have investigated the saturated ethylene layer on Ni(1 10) by low-energy electron diffraction (LEED), angle-resolved ultraviolet photoemission spectroscopy (ARUPS), and near-edge x-ray-absorption fine structure (NEXAFS). This layer exhibits a c (2 X 4) LEED pattern that corresponds to a structure containing two adsorbates per primitive unit cell. The ethylene molecules are adsorbed with the molecular plane parallel to the surface and the C-C axis preferentially aligned along the [11OBAR] direction of the substrate, as is independently determined from the ARUPS and NEXAFS experiments. The two-dimensional (2D) adsorbate band structure is determined from the ARUPS spectra at various photon energies. Except for the pi-orbital, all ethylene-derived bands show significant dispersion (up to 2 eV), but no splitting as would be expected for a structure with two molecules per unit cell. The experimentally determined band structure is reproduced in all details by extended-Huckel-theory calculations for an unsupported ethylene layer. The structural model derived from LEED, ARUPS, and NEXAFS is confirmed both by force field and by the 2D band-structure calculations. This indicates that the adsorbate-adsorbate interactions are essentially decoupled from the adsorbate-substrate interaction, that is responsible for the chemisorption bond.