Abstract:
Quasiclassical methods are used to simulate the interactions of H or D atom beams with D- or H-covered Ni(100) surfaces. The Ni substrate is treated as a multilayer slab, and the Ni atoms are allowed to move. The model potential energy surface is fit to the results of detailed total-energy calculations based on density functional theory. Most of the incident atoms trap to form hot atoms, which can eventually react with an adsorbate, or dissipate their energy and stick. The incident atom is found to lose several tenths of an eV of energy into the metal, upon initially colliding with the surface. This limits reflection to a few percent, at all coverages, and secondary reactions between adsorbates are significantly lowered. Long time hot atom reactions are also found to be damped out by the inclusion of lattice motion, leading to increased sticking, even at high coverages where dissipation into the adsorbates should be the primary energy loss mechanism. Overall, the inclusion of lattice motion is found to improve agreement with experiment.