Gas adsorption on a single walled carbon nanotube-model simulation

We simulate the conduction variation of a gas-adsorbed carbon nanotube by a hybridization model, which has been previously used to simulate the gas adsorption on a nanographite ribbon. Two energy parameters, hybridization interaction and orbital energy level, are employed to simulate and distinguish the adsorbed gases. Two mechanisms, carrier localization and charge distribution, coexist in the gas adsorption process and provide a qualitative explanation for the current increase or decrease in gas adsorption experiments for the carbon nanotube. (C) 2008 Elsevier B.V. All rights reserved.