Adsorption of NH3 and NO2 molecules on carbon nanotubes

Adsorption of NH3 and NO2 molecules on semiconducting single-walled carbon nanotubes is investigated using density functional theory. Both NH3 and NO2 molecules are found to bind to carbon nanotubes via physisorption. Electron charge transfer is found to be a major mechanism determining the conductivity change in carbon nanotubes upon exposure to NH3 and NO2 molecules. The calculated density of states is also considered to elucidate the differences in the NO2 and NH3 gas detection mechanism of carbon nanotubes.