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2012 (Vol. 4, Issue: 15)
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 

Key words:  Adsorption, CNTs, DFT method, nitrogen, NMR, oxygen,
Vol. 4 , (15): 2523-2528
Submitted Accepted Published
March 19, 2012 March 30, 2012 August 01, 2012

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.
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  Cite this Reference:
A.S. Ghsemi and F. Ashrafi, 2012. 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, 4(15): 2523-2528.
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ISSN (Online):  2040-7467
ISSN (Print):   2040-7459
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