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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.
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Keywords:
- carbon nanotube /
- CO /
- Au /
- doped
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[8] Zhao J J, Buldam A, Han J, Lu J P 2002 Nanotechnology 13 195
[9] [10] [11] Wang R X, Zhang D J, Sun W Q, Han Z, Liu C B 2007 Journal of Molecular Structure: THEOCHEM 806 93
[12] [13] Peng S, Cho K 2003 Nano Lett. 3 513
[14] Zhang Y M, Zhang D J, Liu C B 2006 J. Phys. Chem. B 110 4671
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