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

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      https://www.ias.ac.in/article/fulltext/pram/046/02/0099-0107

    • Keywords

       

      Chemisorption; density of states; quasi-chemical approximation and coverage

    • 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.

    • Author Affiliations

       

      R Guleria1 P K Ahluwalia1 K C Sharma1

      1. Physics Department, Himachal Pradesh University, Shimla - 171 005, India
    • Dates

       
  • Pramana – Journal of Physics | News

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