%0 Journal Article
%T Oxygen adsorption on Nb(110) surface by first-principles calculation<br>氧在Nb(110)表面吸附的第一性原理研究
%A Fang Cai-Hong
%A Shang Jia-Xiang
%A Liu Zeng-Hui
%A <br>房彩红
%A 尚家香
%A 刘增辉
%J 物理学报
%D 2012
%I 
%X The adsorption of atomic oxygen on the Nb(110) surface is systematically investigated through the first-principles method for oxygen coverage ranging from 0.25 to 1 monolayer(ML).It is found that the hollow site is the most energetically favorable for the whole coverage range considered and that the long-bridge site takes the second place.The work function increases almost linearly with the increase of oxygen coverage for the long-bridge site adsorption,whereas for the hollow site adsorption the work function decreases when the coverage is 0.25 ML or 0.5 ML and increases when the coverage is 0.75 ML or 1 ML.Using the planar averaged charge density and the dipole moment change we can explain the complicated change of work function induced by atomic oxygen adsorption.In addition,the interaction between O and Nb is analyzed by the surface atomic structure and electronic density of states.
%K first-principles
%K Nb (110) surface
%K oxygen adsorption
%K work function<br>第一性原理
%K Nb(110)表面
%K 氧原子吸附
%K 功函数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=2C2DE33E892A8820FBF43B632A28ED98&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=E158A972A605785F&sid=4500D88045A01D61&eid=4500D88045A01D61&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=38