Density functional calculations of 14N and 11B NQR parameters in the H-capped (6,0) and (4,4) single-walled BN nanotubes

Abstract

Density functional theory (DFT) calculations were performed to calculate nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative considered models of zigzag and armchair boron nitride nanotubes (BNNTs) for the first time. The considered models consisting of 1 nm length of H-capped (6,0) and (4,4) single-walled BNNT were first allowed to fully relax and then the NQR calculations were performed on the geometrically optimized models. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the considered models can be divided into four 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. Those nuclei at the center of the tube length also have an equivalent electrostatic environment. The calculations were performed based on the B3LYP DFT method and 6-311G** and 6-311++G** standard basis sets using the Gaussian 98 package of program.