Effect of H2O adsorption on electron transport in a carbon nanotube

Abstract

We have studied the adsorption of H2O molecules on a single-wall carbon nanotube (NT) using first-principles gradient-corrected density-functional theory. Subsequently, Green's function-based Landauer-Büttiker multichannel formalism within a tight-binding model is used to calculate the electron transport, and our results suggest that H 2O molecules adsorbed on the NT surface reduce the electronic conduction in the tube in agreement with recent experimental measurements. The decrease of conductance with water adsorption is explained on the basis of charge transfer between the adsorbate and the NT. © 2002 American Institute of Physics.