CHEMISORPTION OF ORDERED ATOMIC LAYERS ON A MODEL TRANSITION-METAL

The effect of chemisorption of ordered atomic layers with p(1 × 1), p(2 × 1), c(2 × 2), p(2 × 2), p(4 × 1), and c(4 × 2) structures on the (001) surface of a tight‐binding (model transition) metal is investigated within the Newns‐Anderson model using the Hartree‐Fock Green's function formalism and the phase shift technique. The self‐consistent adatom charge q, the heat of adsorption ΔE, and the change in the electronic density of states during chemisorption are calculated for the two binding sites (on‐site and centered fourfold‐site). Particular attention is paid to the H/W(001) system and the results are compared with the available experimental results. It is shown that the long‐range order and adsorption geometry of the overlayers are of great importance for the electronic properties of the chemisorbed systems. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA