Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions

Abstract

We report a newly derived Effective Medium Theory (EMT) formalism for bcc metals and apply it for the construction of a full-dimensional PES for H atoms interacting with molybdenum (Mo) and tungsten (W). We construct PESs for the (111) and (110) facets of both metals. The EMT-PESs have the advantage that they automatically provide the background electron density on the fly which makes incorporation of ehp excitation within the framework of electronic friction straightforward. Using molecular dynamics with electronic friction (MDEF) with these new PESs, we simulated 2.76 eV H atoms scattering and adsorption. The large energy losses at a surface temperature of 300 K is very similar those seen for H atom scattering from the late fcc metals and is dominated by ehp excitation. We see significant differences in the scattering from different surface facets of the same metal. For the (110) facet, we see strong evidence of sub-surface scattering, which should be observable in experiment and we predict the best conditions for observing this novel type of scattering process. At low temperatures the MD simulations predict that H atom scattering is surface specific due to the reduced influence of the random force.