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

TL;DR

This study uses first-principles calculations to analyze how atomic hydrogen adsorbs on different types of Be(10-10) thin film surfaces, revealing distinct charge transfer behaviors based on surface type.

Contribution

It provides the first detailed comparison of hydrogen adsorption on two different Be(10-10) surface types using first-principles methods.

Findings

Charge transfer from H to Be on L-type surfaces.

Charge transfer from Be to H on S-type surfaces.

Different adsorption features depending on surface type.

Abstract

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.