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2012 (Vol. 4, Issue: 07)
Article Information:

Comparison of Adsorption of Nitrogen and Oxygen- Molecules on the Open Ended and Surface of Swcnts: A Computational NMR and NQR Study

F. Ashrafi, S.A. Babanegad and A.S. Ghasemi
Corresponding Author:  Fereydoun Ashrafi 

Key words:  DFT, isotropic chemical-shielding, NMR, NQR, physisorption, single-walled carbon nanotube,
Vol. 4 , (07): 795-801
Submitted Accepted Published
2011 October, 31 2011 Januray, 04 2012 April, 01
Abstract:

This study have performed for investigating on the results of adsorption of several gaseous molecules as nitrogen and oxygen, on the open-ended and external surface of H-capped (4, 4) armchair semiconducting Single-walled Carbon Nanotube (SWCNTs), using Density Functional Theory (DFT) calculations. Geometric optimizations were carried out at B3LYP/6-311G*level of theory using Gaussian 98 program. Structural models are optimized and adsorption energies are obtained to investigate the nuclear magnetic resonance (NMR) and Nuclear Quadrupole Resonance (NQR) spectroscopy parameters for (nitrogen-CNTs) and (oxygen-CNTs) model of (4,4) armchair SWCNTs. The chemical-shielding (σii) tensors were converted to isotropic chemicalshielding (σισο) and anisotropic chemical-shielding (Δσ) and asymmetrical (μi) parameters of 13C, 15N and 17N nucleus for the optimized structures. NMR calculations were evinced that 13C chemical shielding armchair (4,4) on the open ended and external surface is more sensitive to 15N and 17O molecules adsorption compared to armchair (4,4) nanotubes. However, NMR parameters vary with the tube diameter. Chemical shielding tensors of 15N and 17O on the surface increase to chemical shifts open ended in the physisorption and increase in the open ended to the surface of SWCNTs armchair (4, 4). DFT calculations were performed to calculate 14N and 17O NQR spectroscopy parameters in the representative considered model of (4, 4) armchair SWCNTs.
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  Cite this Reference:
F. Ashrafi, S.A. Babanegad and A.S. Ghasemi, 2012. Comparison of Adsorption of Nitrogen and Oxygen- Molecules on the Open Ended and Surface of Swcnts: A Computational NMR and NQR Study.  Research Journal of Applied Sciences, Engineering and Technology, 4(07): 795-801.
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