Molecular dynamics simulations of adsorption and diffusion of Xe on bare and Xe covered Pt(111)

Abstract

Molecular dynamics simulations are used to calculate adsorption probabilities and diffusion coefficients of Xe on Pt ( 111) and Xe/Pt ( 111). Experimental trends are reproduced. The adsorption mechanism is found to be the modified Kisliuk model, with the addition of direct and indirect insertion in the Xe islands. Up to almost saturation coverage, adsorption via migration to island borders is the most important way of adsorbate assisted adsorption. Stimulated desorption is observed at high incidence energies.

Surface migration as a determinate factor of the sticking coefficient derived from the chemisorption model

“…Migration in the chemisorption process was first formulated by P. Kisliuk. 13 Recently, surface migration has been investigated using molecular dynamics ͑MD͒ simulation 14 and Monte Carlo simulation. 15 D. J. Doren and J. C. Tully investigated the migration of incident particles in a nondissociative precursor state by using the stochastic classical trajectory method.…”