Theoretical Studies of Gas-Surface Diffusion Dynamics

Theoretical Studies of Gas-Surface Diffusion Dynamics

We present theoretical studies of gas-surface diffusion dynamics. Model Ar-LiF (001) system is employed to investigate diffusion behavior of gas-surface system. Monte-Carlo sampling and classical trajectory methods are employed to calculate diffusion constants for the temperature range 50 K to 250 K. For a given temperature, 1000 trajectories are calculated. We have computed diffusion constants and the activation energy by Einstein's mean square displacement relationship and GreenKudo's the equation of velocity autocorrelation function. We find that the calculated diffusion constants exhibit Arrhenjus behavior with respect to temperature. In our study, we discussed the theory and results of diffusion dynamics on Ar- LiF (001) interaction system.