First-principles total-energy study of hydrogen adsorption on Be(0001)

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Abstract
The adsorption of atomic hydrogen on the Be(0001) surface is studied using an ab initio pseudopotential method. The two hollow sites, the bridge site, and the on-top site are considered. We find that the bridge site has the lowest energy among the sites considered, in agreement with a recent experiment. The preference for the bridge site is the result of the attractive p potential of the substrate Be atoms. The calculated frequencies of hydrogen vibration perpendicular to the surface are compared with electron energy-loss spectroscopy measurements. The energetics of the hydrogen going into the subsurface octahedral site is investigated; the subsurface site is found to be at a much higher energy than the surface site. The surface energy and the work function of the clean Be(0001) surface are also calculated.