Stochastic-trajectory simulations of gas–surface interactions: Xe on Pt(111)

Abstract

The ‘stochastic-trajectory’ approach to simulating the dynamics of gas–surface interactions is described, including techniques for handling ‘infrequent events’ such as desorption. The method is applied to interaction of an isolated Xe atom with a clean Pt(111) surface. Calculated time-of-flight distributions of Xe atoms scattered from the surface, as a function of scattering angle, are in good agreement with experiment. The time required for a ‘trapped’ atom to settle down into its binding site and the relative efficiencies of normal and tangential energy accommodation are also examined.