Abstract: Density functional theory (DFT) calculations were
performed to compute nitrogen-14 and boron-11 nuclear quadrupole
resonance (NQR) spectroscopy parameters in the representative
model of armchair boron nitride nanotube (BNNT) for the first time.
The considered model consisting of 1 nm length of H-capped (5, 5)
single-wall BNNT were first allowed to fully relax and then the NQR
calculations were carried out on the geometrically optimized model.
The evaluated nuclear quadrupole coupling constants and asymmetry
parameters for the mentioned nuclei reveal that the model can be
divided into seven layers of nuclei with an equivalent electrostatic
environment where those nuclei at the ends of tubes have a very
strong electrostatic environment compared to the other nuclei along
the length of tubes. The calculations were performed via Gaussian 98
package of program.