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Abstract
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Article Information:
Density Functional Theory (DFT) Study of O2, N2 Adsorptions on H-Capped (4,4) Single-Walled Carbon Nanotube
A.S. Ghsemi and F. Ashrafi
Corresponding Author: A.S. Ghsemi
Submitted: March 19, 2012
Accepted: March 30, 2012
Published: August 01, 2012 |
Abstract:
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CNTs are one of the most significant achievements of nano-technology with important applications
in the design of electronic nano-devices. The study of their properties is therefore important. Here the DFT
method is utilized to study the adsorption of oxygen and nitrogen molecules on the surface of (4, 4) SWCNT.
The electronic structure, dipole moment of nitrogen, oxygen and carbon nuclei's are thoroughly studied.
Optimization of primary nanotubes which included the exchange of NMR parameters of carbon which was
connected to oxygen and nitrogen molecules was studied. Then, adsorption of oxygen and nitrogen molecules
on armchair SWCNTs (4, 4) was investigated. The computational results indicate that rich adsorption patterns
may result from the interaction of oxygen and nitrogen with the CNTs. Sometimes, C-O bounds are formed via
breaking C-C bonds and sometimes a carbon atom is replaced with an oxygen atom. Sometimes molecular
oxygen and nitrogen molecular are attracted by a C-C bound. Finally, the optimized adsorption rates are
calculated. This study performed by using DFT and Gaussian 98 softwares.
Key words: Adsorption, CNTs, DFT method, nitrogen, NMR, oxygen,
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Cite this Reference:
A.S. Ghsemi and F. Ashrafi, . Density Functional Theory (DFT) Study of O2, N2 Adsorptions on H-Capped (4,4) Single-Walled Carbon Nanotube. Research Journal of Applied Sciences, Engineering and Technology, (15): 2523-2528.
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ISSN (Online): 2040-7467
ISSN (Print): 2040-7459 |
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