MOLECULAR SIMULATION OF ATOMS AND MOLECULES 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 (for short time processes) and probabilistic (for long time processes) methods are discussed. The Massey criterion is used to analyze the applicability 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. Along with general simulation problems discussed are surface reconstruction, physical and chemical adsorption, cluster-surface interaction, chemical reactions as well as surface modification (deposition, etching, corrosion) resulting from repeated elementary acts.