Chemisorption on a FCC Metal Surface: Electronic Structure of Ordered Overlayers

Abstract

Abstract A Green's function perturbation technique is presented which is appropriate for studying the chemisorption behavior of ordered atomic layers on a metal surface. The phase shift technique is used to determine the change in the electronic density of states due to chemisorption. The method is quite general and can be used to study the electronic structure of arbitrary ordered overlayers. Numerical results are given for p(2x2), c(4x2), p(2x1), c(2x2) and p(1X1) overlayers on a (001) surface of a tight-binding fee metal. It is shown that the effects of long-range order and the binding geometry of the adsorbate layer are of great importance for the electronic structure of ordered overlayers.