Influence of surface stress on reconstruction processes: analytical study and simulation by the Monte Carlo method

A model is developed to study the effect of site-site and adsorbate-site interactions on a substrate with spontaneous and adsorbate-induced surface reconstruction. The analytical results obtained by the application of the mean field approximation are compared with those obtained by Monte Carlo simulation. The behaviour of the adsorbate-substrate system is analysed as a function of the interaction between sites and that between a site and the adsorbate in its surroundings as a measure of surface stress. Example surface: Pt(100).