MOLECULAR SIMULATION OF ATOMS AND MOLECUL ES CHEMICAL INTERACTION WITH SURFACES

Simulation of surface as an assembly of moving atoms interacting with each other and an impinging particle is considered. Both dynamical (fo r short time processes) and probabilistic (for long time processes) me thods are discussed. The Massey criterion is used to analyze the appli cability of adiabatic approximation in molecular dynamics methods. For probabilistic methods the chemical bonds description is developed on the base of Harrison generalized periodical system of the elements. Al ong with general simulation problems discussed are surface reconstruct ion, physical and chemical adsorption, cluster-surface interaction, ch emical reactions as well as surface modification (deposition, etching, corrosion) resulting from repeated elementary acts.