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The recent results of electron energy loss spectroscopy (EELS) reveal vibrational states totally different in character for Ni (111) 1× 1-H and Ni (111) 2 × 2-2H surface. Those results indicate that the vibrationally excited states of hydrogen atoms on Ni (111) 2 × 2-2H can be delocalized. To clarify the nature of the hydrogen vibration on the Ni (111) surface, the adiabatic potential surfaces for a hydrogen atom on Ni (111) 1 × 1-1H, Ni (111) 2 × 2-1H, Ni (111) 2 × 2-2H and Ni (111) 2 × 2-4H are calculated, respectively, by the first principles calculation based on the density functional theory (DFT). The obtained vibrational states are consistent with experimental results. The Monte Carlo simulation with the lattice gas model and the tight binding model expects the formation of a surface vibrational band of excited states on this system for small coverage of Hydrogen.

Vibrational States and Atomic Arrangement of Hydrogen Adsorbed Ni(111) Surface.