Adsorption properties of N2O on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study |
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| Authors: | Mohammad T. Baei Ali Reza Soltani Ali Varasteh Moradi Masoumeh Moghimi |
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| Affiliation: | (1) Department of Chemistry, Minoodasht Branch, Islamic Azad University, Minoodasht, Iran;(2) Young Researchers Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran;(3) Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran;(4) Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Iran |
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| Abstract: | Abstract The behavior of N2O adsorbed on the external surface of H-capped (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the N2O interaction in selected sites of the nanotubes. Binding energies corresponding to adsorption of the N2O are calculated to be in the range 4–21 kJ mol−1. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of N2O adsorption on the electronic properties of the nanotubes. |
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