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

摘要

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 isotro_pic 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.