Adsorption Site, Adsorption Energy and Normal Vibration Frequency of H/Ni(100) via Total Energy Calculations

摘要

Density-functional total energy calculations of H/Ni(100) show that the equilibrium H position is in the center site, 0.6 a sub o above the plane of the surface Ni atoms (with a Ni-H bond length of 1.8 A). The bridge-site minimum lies only 0.1 eV higher than the center site minimum, whereas the top site minimum lies about 0.3 eV higher. This is consistent with a high hydrogen surface mobility.