Microscopic modeling of gas-surface scattering. I. A combined molecular dynamics-rate equation approach

摘要: A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and scattering rare gas atoms from metal surfaces. The temporal evolution atom fractions that are either adsorbed or scattered into continuum investigated in detail. We demonstrate for this description one has consider trapped, quasi-trapped states, present an energetic definition these states. equations contain transition probabilities between how can be derived kinetic theory. Moreover, we rigorous way determine microscopic analysis particle trajectories generated by MD simulations. Once system reaches quasi-equilibrium, rates converge stationary values, subsequent thermal adsorption/desorption completely described without need perform further time-consuming As proof concept our approach, argon interacting platinum (111) surface presented. detailed deterministic trajectory performed, constructed. dependence on incidence conditions lattice temperature analyzed. Based example, analyze time scale gas-surface approach quasi-stationary state. MD-rate great relevance plasma-surface modeling as it makes extension accurate long, experimentally relevant scales possible. Its application computation atomic sticking given second part (paper II).