Influence of hydrogen doping on the 15N and 17O NMR parameters in zigzag and armchair single wall nanotube: A DFT study

Density functional theory (DFT) calculations were performed to calculate nitrogen-14 and oxygen-17 Nuclear magnetic resonance (NMR) spectroscopy parameters in the representative considered models of zigzag and armchair single wall nanotubes (SWNTs) for the first time. The considered models consisting of 7.1 and 4.8nm length of H-capped (5,0) and (4,4) single-walled nanotube respectively, At first, the structural models were optimized and then the chemical-shielding (CS) tensors were computed in the optimized structures. Finally, the CS tensors were converted to isotropic chemical-shielding (ICS) and anisotropic chemical-shielding (ACS) parameters. The calculations were performed based on the B3LYP DFT method and 6-311G* standard basis set using the Gaussian 98 package of program.

Author(s): S.A. Babanegad, F. Ashrafi, A.S. Ghasemi, E. Ashrafi

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