Open AccessFirst-principles calculation of Be(0001) thin films: quantum size effect and adsorption of atomic hydrogen
Author(s) -
宋红州,
赵宪庚
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.465
Subject(s) - adsorption , materials science , monolayer , work function , hydrogen , thin film , quantum , fermi level , metal , density functional theory , chemical physics , binding energy , condensed matter physics , atomic physics , chemistry , nanotechnology , layer (electronics) , computational chemistry , physics , quantum mechanics , metallurgy , electron
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.