Be(0001)薄膜中的量子尺寸效应与吸附氢的第一性原理计算

First-principles calculation of Be(0001) thin films:quantum size effect and adsorption of atomic hydrogen

通过基于密度泛函理论的第一性原理方法对铍自由表面的电子结构及表面原子氢的吸附能作了详细计算,给出Be(0001)薄膜的电子结构、表面能、电子功函数、层间弛豫等物理量随厚度变化关系,同时讨论了原子氢在Be(0001)表面的吸附性质,给出了吸附能及局域电子态密度随铍薄膜层厚的变化关系,体现了铍薄膜的量子尺寸效应.

We have carried out first-principles calculations of Be （0001） thin films exhibited in the surface energy, work function, and binding energy of the atomic to study the oscillatory quantum size effects 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.