Composite Anderson-Newns model and density of states due to chemisorption: Quasi-chemical approximation

Abstract

In this paper a variation in density of states (DOS) of the substrate due to chemisorption of hydrogen on transition metals using composite Anderson-Newns model has been investigated for different coverages in quasi-chemical approximation of Fowler and Guggenhiem, which in the limitz→∞ gives the Bragg-Williams approximation as a special case. Variation in density of states has been studied for one-dimensional periodic substrate with change in adatom interaction energy and coverage. With increase in coverage, the bonding and antibonding (B-AB) peaks are found to shift towards higher energies and at the same time relative height of the peaks also increases. The interesting feature to observe is that both approximations for a particular coverage, give split-off states with different height for both (B-AB) peaks. It particularly indicates change in B-AB states, representing amount of chemisorption, with the change in interaction energy between adatoms. At the same time bond strength is also found to decrease with interaction between adatoms.