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Abstract
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Article Information:
Study of Nuclear Quadrupole Resonance on CO-Doped Single-Walled Carbon Nanotubes: A DFT Computation
A. Ghasemi, M. Molla and F. Ashrafi
Corresponding Author: A. Ghasemi
Submitted: March 30, 2012
Accepted: April 17, 2012
Published: August 01, 2012 |
Abstract:
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Carbon Monoxide (CO) gas adsorption on external surface of zig-zag (5, 0) and armchair (4, 4)
semiconducting Single-Walled Carbon Nanotube (SWCNTs) were studied using Density Functional Theory
(DFT) calculations. Geometry optimizations were carried out by B3LYP/ DFT method at 6-311G* level of
theory using the Gaussian98. SWCNTs have been proposed as ideal candidates for various applications of gas
sensors due to their amazing physical adsorption properties. We studied the Nuclear Quadrupole Resonance
(NQR) of the zigzag (5, 0) and armchair (4, 4) SWCNTs with the optimal length of 7.13 and 9.8 Å,
respectively. For the first time, DFT calculations were performed to calculate the interaction of 13-Carbon
quadrupole moment with EFG in the considered model of CO-SWCNTs. The evaluated NQR parameters reveal
that the EFG tensors of 13-Carbon are influenced and show particular trends from gas molecules in the
SWCNTs due to contribution of C-O gas molecule of SWCNTs.
Key words: DFT, gas sensors, Gaussian98 software, NQR, single-walled carbon nanotubes, ,
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Cite this Reference:
A. Ghasemi, M. Molla and F. Ashrafi, . Study of Nuclear Quadrupole Resonance on CO-Doped Single-Walled Carbon Nanotubes: A DFT Computation. Research Journal of Applied Sciences, Engineering and Technology, (15): 2543-2547.
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ISSN (Online): 2040-7467
ISSN (Print): 2040-7459 |
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