%0 Journal Article
%T A density functional theory study of absorption behavior of CO on Au-doped single-walled carbon nanotubes<br>金原子掺杂的碳纳米管吸附CO气体的密度泛函理论研究
%A Zhang Jian-Dong
%A Yang Chun
%A Chen Yuan-Tao
%A Zhang Bian-Xia
%A Shao Wen-Ying
%A <br>张建东
%A 杨春
%A 陈元涛
%A 张变霞
%A 邵文英
%J 物理学报
%D 2011
%I 
%X The absorption behaviors of CO on the (8,0) semiconducting intrinsic and gold doped (Au-doped) single-walled carbon nanotubes (SWCNTs) are investigated by the density functional theory because superior sensitivity of carbon nanotube to many toxic gases becomes a field of growing interest. It is shown that CO molecules can be absorbed to Au atoms on the wall of Au-doped SWCNT with a bingding energy as high as 2.1eV,and can attract lager charge transfer 0.23. Compared with the intrinsic SWCNT, the Au-doped SWCNT presents a high sensitivity to CO in terms of the calculated geometrical structures and electronic properties, Furthermore, the calculated electron densities of two representative adsorption positions show that Au-doped SWCNT electron clouds overlap more on the top of carbon adsorbed CO. By comparison with the oxygen absorption on SWCNT, we infer that the molecular CO absorbed on Au-doped SWCNT can induce significant change in the conductivity of SWCNT. So Au-doped SWCNT is expected to be a potential candidate for detecting the presence of CO.
%K carbon nanotube
%K CO
%K Au
%K doped<br>碳纳米管
%K CO
%K 金原子
%K 掺杂
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=F437B1BF01E7F486C4D74A8490989769&yid=9377ED8094509821&vid=BFE7933E5EEA150D&iid=F3090AE9B60B7ED1&sid=02361E494E903DD5&eid=02361E494E903DD5&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=20