New method of calculating adsorption and scattering for Xe-Pt(111) using Direct Simulation Monte Carlo techniques

A new scheme is presented for calculating adsorption and scattering for a gas-surface system in the thermal scattering regime using Direct Simulation Monte Carlo techniques. Results are compared with experimental data for the Xe-Pt(111) gas-surface system at surface temperatures of 95 K (adsorption) and 800 K (scattering). Fair agreement is found for the initial adsorption probability, while good agreement is found for the adsorption probability versus coverage. When implemented with the Cercignani-Lampis-Lord scattering kernel, the new scheme was found to improve scattering properties. Any scattering kernel or method amenable to Direct Simulation Monte Carlo techniques may be applied with the new scheme. Optimal values of accommodation coefficients were also found for the surface (alpha(n) = 0.74, alpha(t) = 0.60) and the adlayer (alpha(n,ad) = 0.89, alpha(t,ad) = 0.60). [http://dx.doi.org/10.1116/1.4748801]