Exponential relaxation of the energy and desorption dynamics of atoms colliding with a surface

Abstract

Atom–surface collisions are one of the most important topics in surface science. To further disclose the physical mechanism underlying atom–surface interaction at the microscopic level, we study the dynamics of an incident atom with a molecular dynamics simulation. Emphasis is put on the temporal evolutions of energy and residence times of the colliding atoms. The incident atoms experience two stages after colliding with the surface. First, the atoms relax to the equilibrium state in an exponential fashion. Then, the atoms become equilibrated with the surface and depart from the surface with a converged desorption rate. Two parameters are proposed to characterize the process: the characteristic energy relaxation time and the equilibrium residence time. At the relaxation stage, the desorption rate varies with the energy, and the probability distribution function (PDF) of the residence time obeys a power law. At the equilibrium state, the desorption rate is invariable, and the PDF of the residence time decays exponentially. We further find that the desorption rate for both stages can be calculated by a consistent Arrhenius equation, with the desorption activation energy and kinetic energy evolving with time in the relaxation stage. It appears that the gas–surface interaction dynamics can be explained by trapping-desorption theory in both the relaxation state and the equilibration state.