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has been cited by the following article:

• TITLE: Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations

  AUTHORS: Ahlam A. EL-Barbary, Gehan H. Ismail, Afaf M. Babeer

  KEYWORDS: Carbon Nanotubes; DFT; Sensor; Monovacancy Defects

  JOURNAL NAME: Journal of Surface Engineered Materials and Advanced Technology, Vol.3 No.4, October 21, 2013

  ABSTRACT: We have applied density functional theory to investigate different types of carbon nanotubes (armchair (4,4)CNT and zig-zag (7,0)CNT) as sensors of some pollutant gas molecules, especially CO, CO2, NO and NO2. We show, for the first time, that the adsorption of pollutant gas molecules on carbon nanotubes are improved by introducing the monovacancy defects on the surfaces of (7,0)CNT. The adsorption energies, the optimal adsorption positions and the orientation of these gas molecules on the surfaces of carbon nanotubes are studied. It is found that the most adsorbed pollutant gas is NO molecule on (7,0)CNT.