First-principles calculation of atomic hydrogen adsorption on Be(1010) thin films
原子氢在Be(1010)薄膜上吸附的第一性原理计算

We present a first-principles study of the atomic hydrogen adsorption onto the Be(1010) thin film.There are two types of Be(1010)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 surfaces, while the transfer process is inverted for S-type surfaces.