First-Principles calculation of atomic hydrogen adsorption on Be(10\={1}0) thin films

Details First-Principles calculation of atomic hydrogen adsorption on Be(10\={1}0) thin films First-Principles calculation of atomic hydrogen adsorption on Be(10\={1}0) thin films

2007-03-13

arxiv.org/abs/cond-mat/0703332v1

Physics

Condensed Matter

Materials Science

7 figures

Scientific paper

We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We show that the H adsorption features on these two kinds of surfaces are remarkably different. The work function, averaged electrostatic potential, and the local charge density consistently show that the charge is transferred from H to Be for L-type (see the text below) surfaces, while the transfer process is inverted for S-type surfaces.

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