Shu Peng and Kyeongjae Cho 2000 Nanotechnology 11 57 doi:10.1088/0957-4484/11/2/303
Shu Peng and Kyeongjae Cho
Show affiliationsThe possibility of modifying the electronic properties of nanotubes using gas molecule adsorption is investigated using the first-principles total energy density functional calculations. Detailed analysis of the electronic structures and energetics is performed for the semiconducting (10,0) single-walled carbon nanotube interacting with several representative gas molecules (NO2, NH3, CO, O2, and H2O). The results elucidate the mechanisms of the adsorption-induced nanotube doping and illustrate an example of the simulation-based design characterization of nanoelectronic components.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Condensed matter: electrical, magnetic and optical
Issue 2 (June 2000)
Received 18 October 1999
Shu Peng and Kyeongjae Cho 2000 Nanotechnology 11 57
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