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Composite Anderson‐Newns Model and Density of States Due to Chemisorption
Author(s) -
Guleria R.,
Ahluwalia P. K.,
Sharma K. C.
Publication year - 1994
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.2221810215
Subject(s) - antibonding molecular orbital , chemisorption , density of states , materials science , composite number , substrate (aquarium) , condensed matter physics , local density of states , atomic physics , chemistry , physics , atomic orbital , composite material , geology , quantum mechanics , oceanography , adsorption , electron
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.