Yongqing Cai et al 2011 Nanotechnology 22 215702 doi:10.1088/0957-4484/22/21/215702
Yongqing Cai1, Miao Zhou1, Minggang Zeng1, Chun Zhang1,2 and Yuan Ping Feng1
Show affiliationsFirst-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption, various adsorption sites of CO on the Au tubes were considered. The vibrational frequency of the CO molecule was found to be very different for two nearly degenerate stable adsorption configurations of Au(5, 3), implying the possibility of distinguishing these two configurations via measuring the vibrational frequency of CO in experiments. After CO adsorption, the conductance of Au(5, 3) decreases by 0.9G0 and the conductance of Au(5, 5) decreases by approximately 0.5G0. For O-adsorbed Au tubes, O atoms strongly interact with Au tubes, leading to around 2G0 of drop in conductance for both Au tubes. These results may have implications for Au-tube-based chemical sensing. When a monovacancy defect is present, we found that, for both tubes, the conductance decreases by around 1G0. Another type of defect arising from the adhesion of one Au atom is also considered. For this case, it is found that, for the Au(5, 3) tube, the defect decreases the conductance by nearly 1G0, whereas for Au(5, 5), the decrease in conductance is only 0.3G0.
61.72.J- Point defects and defect clusters
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Condensed matter: electrical, magnetic and optical
Surfaces, interfaces and thin films
Issue 21 (27 May 2011)
Received 15 December 2010, in final form 28 February 2011
Published 30 March 2011
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