Influence of Boroxol ring doping on the N-15 and B-11 NMR parameters in zigzag boron nitride nanotube: A DFT study

In this work we predict the nuclear magnetic resonance (NMR) parameters of raw and Boroxol ring-like O-doped (10, 0) zigzag boron nitride nanotubes based on calculations using density functional theory (DFT). 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 (CSI) and anisotropic chemical-shielding (CSA) parameters. The calculated parameters reveal that nitrogen and boron atoms located in two ends of the nanotube have the largest and smallest isotropic chemical shieldings (CSI) among the other nitrogen and boron nuclei, respectively. In the Boroxol ring-like O-doped model, the CSI parameters of boron nuclei directly bonded to oxygen atoms show increase while those nuclei in the back side of this structure do not exhibit any changes.