A. A. EL-Barbary^*, Kh. M. Eid, M. A. Kamel, H. M. Osman, G. H. G. H. Ismail

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Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan, KSA.
Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt Bukairiayh for Science, Qassim University, Buraydah, KSA.
Physics Department, Faculty of Education, Ain Shams University, Cairo, Egypt.
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Abstract: Using density functional theory, the adsorption of CO, CO2, NO and CO2 gas molecules on different chiralities and diameters of single carbon nanotubes is investigated in terms of energetic, electronic properties and surface reactivity. We found that the adsorption of CO and CO2 gas molecules is dependent on the chiralities and diameters of CNTs and it is vice versa for NO and NO2 gas molecules. Also, the electronic character of CNTs is not affected by the adsorption of CO and CO2 gas molecules while it is strongly affected by NO and NO2 gas molecules. In addition, it is found that the dipole moments of zig-zag CNTs are always higher than the arm-chair CNTs. Therefore, we conclude that the zig-zag carbon nanotubes are more preferred as gas sensors than the arm-chair carbon nanotubes, especially for detecting NO and NO2 gas molecules.

Keywords: Carbon Nanotubes, DFT, Gas Sensors

Cite this paper: EL-Barbary, A. , Eid, K. , Kamel, M. , Osman, H. and G. H. Ismail, G. (2014) Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis. Journal of Surface Engineered Materials and Advanced Technology, 4, 66-74. doi: 10.4236/jsemat.2014.42010.

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