Electronically Nonadiabatic H Atom Scattering from Low Miller Index Surfaces of Silver.

Abstract

The reactivity of a surface depends strongly on the surface structure. To study the influence of surface structure on H atom adsorption, we performed inelastic scattering experiments and complementary electronically nonadiabatic molecular dynamics (MD) simulations for H atoms colliding with the three low Miller index surface facets of silver. Experiment reveals very similar energy loss distributions for all three investigated facets. However, for the (100) facet a dependence on the surface orientation is observed that is absent for the other two facets. The nonadiabatic MD simulations manage to describe the experiments well. Despite the observed insignificant influence of the surface geometry on the energy loss distributions, our simulations predict that the capability of the H atoms to penetrate the surface critically depends on the surface structure. The observed crystal orientation dependence of the energy loss distributions in the experiment for Ag(100) cannot be explained with our simulations, and we provide a discussion for a better theoretical description of this system to stimulate future computational investigations.