A computational analysis of the carbon-nanotube-based resonant-circuit sensors

Available values for the molecular polarizability and the dipole moment and the computed adsorption energies to single walled carbon nanotubes (SWCNTs) for a couple of polar (NH3 and CO) and several non-polar (He, Ar, N-2 and O-2) gases are used to help establish a correlation between the adsorbed gas-induced changes in the dielectric constant of the SWCNTs (the sensing material) and the resulting reduction in the resonant frequency of the resonant circuit-based chemical gas sensors. It is found that simple weighting methods which neglect the effect of changes in the electronic structure of the carbon nanotubes during adsorption are generally incapable of predicting correctly the changes in the effective dielectric constant of the carbon nanotubes. Conversely, the use of adsorption-induced changes in the band gap of the carbon nanotubes and a relationship between the band gap and the dielectric constant is found to be a promising approach for assessing the adsorption-induced changes in the effective dielectric constant of the carbon nanotubes and for establishment of their effect on the resonant frequency of resonator-based chemical gas sensors. (C) 2004 Elsevier B.V. All rights reserved.