%0 Journal Article
%T First-principles calculation of Be(0001) thin films: quantum size effect and adsorption of atomic hydrogen<br>Be(0001)薄膜中的量子尺寸效应与吸附氢的第一性原理计算
%A Song Hong-Zhou
%A Zhang Ping
%A Zhao Xian-Geng
%A <br>宋红州
%A 张平
%A 赵宪庚
%J 物理学报
%D 2007
%I 
%X 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.
%K surface energy
%K work function
%K quantum size effects<br>表面能
%K 功函数
%K 量子尺度效应
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=3DE3E7B47C931A9C&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=CA4FD0336C81A37A&sid=BC88D6B0750E09D1&eid=8143FF92EEF26F96&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=61