First-Principles Calculation of Be(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen
Materials Science
2007-05-23 v1 Mesoscale and Nanoscale Physics
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.
Keywords
Cite
@article{arxiv.cond-mat/0703331,
title = {First-Principles Calculation of Be(0001) Thin Films: Quantum Size Effect and Adsorption of Atomic Hydrogen},
author = {Ping Zhang and Hong-Zhou Song},
journal= {arXiv preprint arXiv:cond-mat/0703331},
year = {2007}
}
Comments
8 figures