Modelling of patterns during adsorption of chiral molecules on metallic surfaces

Abstract

A gas lattice model and Monte Carlo simulations have been used to model the behavior of chiral molecules adsorbed on clean metallic surfaces. The aim of this work is to characterize how adsorbed molecules organize on the surface, what their footprints are and which are the main mechanisms of interaction responsible for the different patterns observed. These patterns have already been depicted and illustrated by other authors through different techniques and here some of them have been simulated using simple models for adsorption. In these models, both inhibition effects (such as blockage of neighboring sites to simulate steric effects) and promotion of neighboring sites (to simulate adsorbate-adsorbate and adsorbate-substrate interactions) are used. These adsorption rules try to mimic the enantiomeric character of the adsorbed species.