Adsorbate-induced substrate relaxation and the adsorbate-adsorbate interaction

TL;DR

This paper develops a theoretical model describing how adsorbates induce substrate relaxation and interact with each other, specifically applied to CO chemisorption on metal surfaces, providing insights into surface chemistry.

Contribution

It introduces a local potential modification approach to model substrate relaxation and adsorbate interactions, offering a simple yet effective framework for surface chemistry analysis.

Findings

Adsorbate-induced substrate relaxation can be modeled by local potential modifications.

The model accurately describes adsorbate-adsorbate interactions on metal surfaces.

Application to CO chemisorption demonstrates the model's effectiveness.

Abstract

We formulate the theory of the perturbation caused by an adsorbate upon the substrate lattice in terms of a local modification of the interatomic potential energy around the adsorption site, which leads to the relaxation of substrate atoms. We apply the approach to CO chemisorption on close-packed metal surfaces, and show that the adsorbate-adsorbate interaction and a variety of other properties can be well described by a simple model.