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Abstract
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Article Information:
Optimization of Carbon Nanotubes for Nitrogen Gas Adsorption
F. Ashrafi, A.S. Ghasemi, S.A. Babanejad and M. Rahimof
Corresponding Author: Fereydoun Ashrafi
Submitted: 2010 June, 09
Accepted: 2010 July, 13
Published: 2010 September, 10 |
Abstract:
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Abstract: Carbon nano-tubes 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 density functional theory (DFT) of electron and the Hartree-Fock (HF) method are utilized to study the adsorption of nitrogen molecules on the surface of (4, 4) and (5, 0) carbon nano-tubes. The electronic structure, single point and dipole moment of both nitrogen and carbon nuclei are thoroughly studied. The computational results, which includes, indicate that rich adsorption patterns may result from the interaction of nitrogen with the carbon nano tubes sometimes C-N bounds are formed via breaking C-C bounds and sometimes a carbon atom in the nano-tube is replaced with a nitrogen atom. Sometimes nitrogen atoms are attracted to a C-C bound. In summary, the optimized adsorption rates are calculated. Gaussian 98 software has been used to carry out quantum chemistry calculations.
Keywords: Density functional theory, Hartree-Fock, carbon nano tube, Gaussian 98 software.
Carbon nanotubes (CNTs) are one of the most significant achievements of nano-technology because
of his important applications in the design of electronic nano-devices. The study of their properties is therefore
important. In this investigation the Density Functional Theory (DFT) of electron and the Hartree-Fock (HF)
method are utilized to study the adsorption of nitrogen molecules on the surface of (4, 4) and (5, 0) carbon
nanotubes. The electronic structure, single point and dipole moment of both nitrogen and carbon nuclei are
thoroughly studied. The computational results, which includes, indicate that rich adsorption patterns m ay result
from the interaction of nitrogen with the carbon nanotubes. Sometimes C-N bounds are formed via breaking
C-C bounds and sometimes a carbon atom in the nanotube is replaced by a nitrogen atom. Sometimes nitrogen
atoms are attracted to a C-C bound. In summary, the optimized adsorption rates are calculated. Gaussian 98
software has been used to carry out quantum chemistry calculations.
Key words: Carbon nanotube, density functional theory, gaussian 98 software, hartree-fock, , ,
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Cite this Reference:
F. Ashrafi, A.S. Ghasemi, S.A. Babanejad and M. Rahimof, . Optimization of Carbon Nanotubes for Nitrogen Gas Adsorption. Research Journal of Applied Sciences, Engineering and Technology, (6): Page No: 547-551.
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ISSN (Online): 2040-7467
ISSN (Print): 2040-7459 |
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