Gas molecule adsorption in carbon nanotubes and nanotube bundles

By Jijun Zhao, A. Buldum, Jie Han, J. Lu. 2001

1,084 citations recorded by the source corpus.

We studied various gas molecules (NO2, O2, NH3, N2, CO2, CH4, H2O, H2, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge transfer, and electronic band structures are obtained for different kinds of SWNTs. Most molecules adsorb weakly on SWNTs and can be either charge donors or acceptors to the nanotubes. We find that the gas adsorption on the bundle interstitial and groove sites is stronger than that on individual nanotubes. The electronic properties of SWNTs are sensitive to the adsorption of certain gases such as NO2 and O2. Charge transfer and gas-induced charge fluctuation might significantly affect the transport properties of SWNTs. Our theoretical results are consistent with recent experiments.

View Paper: https://www.semanticscholar.org/paper/b9864ec99c332a63424c1a9aaca5ed52c47b697d

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Citations in the corpus

• Nanostructured and nanoscale devices, sensors and detectors (2005, background): “The first principle calculations using DFT on several molecules, such as CO, NH3, NO2, O2, and H2O, show the direction of the charge transfer and hence, the doping of the semiconductor tube [15], which results in change in conductivity.”