%0 Journal Article
%T Optimization of Carbon Nanotubes for Nitrogen Gas Adsorption
%A Fereydoun Ashrafi
%A A.S. Ghasemi
%A S.A. Babanejad and M. Rahimof
%J Research Journal of Applied Sciences, Engineering and Technology
%D 2010
%I Maxwell Science Publication
%X 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.
%K Carbon nanotube
%K density functional theory
%K gaussian 98 software
%K hartree-fock
%U http://www.maxwellsci.com/jp/abstract.php?jid=RJASET&no=65&abs=08