%0 Journal Article
%T First principles study of interactions between Au and N atoms on SrTiO3 ( 001) surface<br>SrTiO3（001）表面上Au和N原子相互作用的第一性原理研究
%A Fang Li-Min
%A <br>房丽敏
%J 物理学报
%D 2011
%I 
%X First principles PWPP calculations based on the density functional theory were carried out to study the microscopic mechanism of the interaction between Au and N atoms on SrTiO3(001) surface. From analysis of the related energies and density of states, it was confirmed that there is clearly a synergy effect between the substitution of N for the surface O atoms and the adsorption of Au atoms on the SrTiO3(001) surface. In other words, the substitution of N atoms for O atoms stabilizes the Au atoms adsorbed on the surface, and the presence of the adsorbed Au atoms can also favor the process of N substitution on the surface.
%K structure of surfaces
%K interactions
%K first-principles theory<br>表面结构
%K 相互作用
%K 第一性原理
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=0E0D16C392E579C5D873371A0CA3A854&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=94C357A881DFC066&sid=63A892F0B367FB40&eid=E406B4E9A1BA9D8C&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=37