Composite Anderson‐Newns Model and Density of States Due to Chemisorption

Abstract

A systematic variation in the density of states (DOS) of a substrate with respect to the chemisorption of hydrogen on transition metals using the composite Anderson-Newns model is investigated for different coverages. The substrate is a one-dimensional periodically arranged chain of atoms. A comparison between the change in DOS using semi-elliptical weighted DOS and triangular weighted DOS is also made for non-magnetic and magnetic cases. The coverage dependence shows a discerning behaviour on the formation of bonding and antibonding peaks. As the coverage increases, the bonding and antibonding peaks are found to shift towards higher energies and at the same time the relative height of the peaks increases, that clearly shows, at which coverage more chemisorption is likely to take place.