The reactions of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Ni(100) surface are studied. Electronic structure calculations based on density functional theory are used to examine the interaction of H atoms ...

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 ...