A Computational NMR Study of Chemisorption of Nitrogen-Doped on the Surface of Single-Walled Carbon Nanotubes

By A. S. Ghasemi, F. Ashrafi, S. A. Babanejad and M. Rahimof

In this paper a computational nuclear magnetic resonance (NMR) study and chemisorption energies  are performed to investigate the electronic structure properties of arm-chair (4,4) single -wall carbon  nanotube (N2-SWCNTs). In summary, the optimized chemisorption rates are calculated. The study performed by using density function theory (DFT) and hartree-fock (HF) methods. The untidy nature of these "chemical shift" interactions caused most physicists to lose interest, leaving the field to be developed by chemists. Chemisorption is treated within the Anderson–Newns model, which takes account of Coulomb interaction between adsorbate electrons. The structural forms are firstly optimized and then the calculated  tensors in the optimized structures are converted to chemical shielding isotropic (iso) and chemical-shielding anisotropic () and asymmetric () parameters. The computations were fully implemented by Gaussian 98 Software package.


Key words: DFT, HF, chemisorption, NMR, nitrogen-doped, carbon nanotube.

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