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Chemisorption of ordered atomic layers on a model transition metal
Author(s) -
Masuda KinIchi
Publication year - 1979
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220950211
Subject(s) - chemisorption , transition metal , adsorption , formalism (music) , tight binding , metal , electronic structure , materials science , binding energy , density of states , phase transition , atomic physics , condensed matter physics , chemistry , computational chemistry , physics , metallurgy , catalysis , art , musical , biochemistry , visual arts
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 Δ E , 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.