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2012 (Vol. 4, Issue: 15)
Article Information:

A Computational NMR Study for Chemisorption of Oxygen-doped on the Surface of Single-Walled Carbon Nanotubes

A. Ghasemi and F. Ashrafi
Corresponding Author:  A. Ghasemi 

Key words:  Anisotropic, chemical shielding, DFT, gaussian98, isotropic, NMR, oxygen-doping
Vol. 4 , (15): 2529-2536
Submitted Accepted Published
March 23, 2012 May 06, 2012 August 01, 2012

In this study computational Nuclear Magnetic Resonance (NMR) study and chemisorptions are performed to investigate the electronic structure properties of arm-chair (4, 4) and zig-zag (5, 0) Single-Wall Carbon Nanotubes (SWCNTs). First-principles of Density Function Theory (DFT) have applied in calculations on properties of molecular oxygen-doped (O-doped) SWCNTs. The results show dramatic differences between two types, (5, 0) zigzag and (4, 4) arm chair, of carbon nano-tubes. Structural models are optimized and chemisorption energies are obtained to investigate the Nuclear Magnetic Resonance (NMR) parameters for Odoped (5, 0) zigzag and (4, 4) armchair single-walled carbon nanotubes based on calculations using DFT. The chemical-shielding (σιι) tensors were converted to isotropic chemical-shielding (iso) and anisotropic chemicalshielding (Δσ) and asymmetric (μj) parameters of 17O and 13C atom for the optimized structures. We found that introduction oxygen does significantly change the structure of the SWCNT and thus the bonding mode of the structure is remarkably altered. Comparing the results of the zigzag and armchair models and calculated chemical shielding, electric filed gradient tensors at the sites of carbon reveal that O2 chemisorption has a dramatic effect on the electronic structure of SWCNTs.
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  Cite this Reference:
A. Ghasemi and F. Ashrafi, 2012. A Computational NMR Study for Chemisorption of Oxygen-doped on the Surface of Single-Walled Carbon Nanotubes.  Research Journal of Applied Sciences, Engineering and Technology, 4(15): 2529-2536.
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ISSN (Online):  2040-7467
ISSN (Print):   2040-7459
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