%0 Journal Article
%T Chemisorption of Au on Si(001) surface<br>Chemisorption of Au on Si（001） surface
%A Wei Shu-Yi
%A Wang Jian-Guang
%A Ma Li
%A <br>危书义
%A 汪建广
%A 马丽
%J 中国物理 B
%D 2004
%I 
%X The chemisorption of one monolayer of Au atoms on an ideal Si(001) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of the adsorption system of a Au atom on different sites are calculated. It is found that the most stable position is A site (top site) for the adsorbed Au atoms above the Si(001) surface. It is possible for the adsorbed Au atoms to sit below the Si(001) surface at the B_1 site(bridge site), resulting in a Au－Si mixed layer. This is in agreement with the experiment results. The layer projected density of states is calculated and compared with that of the clean surface. The charge transfer is also investigated.
%K chemisorption
%K gold
%K silicon
%K low index single crystal surface<br>化学吸附
%K 金原子
%K 硅原子
%K 低复合单晶表面
%K 半导体材料
%K 电荷迁移
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=4EA21D64A831859F6E7E7EF457F94410&yid=D0E58B75BFD8E51C&vid=FC0714F8D2EB605D&iid=CA4FD0336C81A37A&sid=CD775AE9DDBD7B53&eid=CFAC5CB624A41AFD&journal_id=1009-1963&journal_name=中国物理&referenced_num=1&reference_num=19