2007/03/13 by Ping Zhang, Zhang, Ping, Hong-Zhou Song +1
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Hydrogen Storage and Materials #Superconductivity in MgB2 and Alloys
paper · pdf · doi:10.48550/arxiv.cond-mat/0703332
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\=10) thin film. There are two types of Be(10\=10) 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.