Gas molecule adsorption in carbon nanotubes and nanotube bundles

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.