Influence of C-doping on the B-11 and N-14 quadrupole coupling constants in boron-nitride nanotubes: A DFT study

A computational study at the level of density functional theory (DFT) was carried out to investigate the influence of carbon doping (C-doping) on the B-11 and N-14 quadrupole coupling constants (C-Q) in the (6,0) single-walled boron-nitride nanotube (BNNT). To this aim, a 10 angstrom length of BNNT consisting of 24 B atoms and 24 N atoms was selected where the end atoms are capped by hydrogen atoms. To follow the purpose, six C atoms were doped instead of three B and three N atoms as a central ring in the surface of the C-doped BNNT. The calculated CQ values for both optimized BNNT systems, raw and C-doped, reveal different electrostatic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered BNNT systems.