Nuclear Magnetic Resonance Parameters of Pure and Diborinin‐Doped (6,0) Single‐Walled Zigzag BNNT: DFT Study

Abstract

A computational study on the basis of density functional theory (DFT) calculations has been performed to investigate the properties of the electronic structure of (6,0) zigzag boron nitride nanotubes and two models ((a) and (b)) of diborinin‐doped boron nitride nanotubes (DBD‐BNNTs). The calculated structural energies yield similar values for two models of DBD‐BNNTs. Isotropic (CSI) and anisotropic (CSA) chemical shielding parameters of the optimized BNNT and DBD‐BNNTs are calculated. The results illustrate that the changes in chemical shielding tensors of 11B and 15N nuclei are more significant in the nearest neighborhood of the diborinin ring due to doping process. The changes of the electronic sites of the N atoms are also more significant than those of the B atoms. The dipole moments of the diborinin‐doped BNNT structures show changes with respect to the pristine model. It is clear that the doping of diborinin ring decreases the energy gaps of the pure BNNT. For the pure model, the HOMO is located on the nitrogen atoms, and the LUMO is uniformly distributed throughout the B–N bonds. In contrast, for the diborinin‐doped models, the majority of the HOMO and LUMO are located at the diborinin‐doped regions.