First-Principles Calculation of Be(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen

TL;DR

This study uses first-principles calculations to explore quantum size effects in Be(0001) thin films, focusing on surface properties and hydrogen adsorption, revealing oscillatory behaviors and electronic structure changes.

Contribution

It provides the first detailed analysis of quantum size effects and hydrogen adsorption on Be(0001) thin films using ab initio methods.

Findings

Surface energy, work function, and hydrogen binding energy oscillate with film thickness.

Hydrogen adsorption significantly alters the surface electronic structure.

Be(0001) films exhibit enhanced metallicity due to quantum size effects.

Abstract

We have carried out first-principles calculations of Be(0001) thin films to study the oscillatory quantum size effects exhibited in the surface energy, work function, and binding energy of the atomic hydrogen monolayer adsorption. The prominent enhancement of the surface density of states at the Fermi level makes Be(0001) thin films more metallic compared to the crystalline Be. As a result, the calculated energetics of Be films and the properties of atomic H adsorption onto Be(0001) surface are featured by a quantum oscillatory behavior. Furthermore, The prominent change in the Be(0001) surface electronic structure by the atomic hydrogen adsorption has also been shown.