Adsorption of NCS and SCN on (6, 0) Single-Walled Boron Nitride Nanotube: A NMR and NQR Study

We performed a computational study to calculate the quadrupole coupling constants(CQ) and isotropic andanisotropic chemical shielding (CSI and CSA) parameters in the aluminum doped (Al-doped) single-walled boron nitridenanotube (BNNT) based on the density functional theory (DFT). The behavior of the SCN and NCS adsorbed on theexternal surface of H-capped (6,0) zigzag (Al-doped, BNNT) as a functional group, calculated for the optimizedstructures, was also studied by using DFT. Geometry optimizations were carried out at the B3LYP/6-31G* level.Comparison with the available data on the pristine Al-BNNT reveals the influence of (Al-BNNT) on the CQ, CSI andCSA parameters of 11-B, 14-N and 15-N atoms in the Al-BNNT structures. For most lattice sites, the magnitude ofinfluence on the CQ , CSI and CSA parameters of the Al-NCS is larger than that of the Al-SCN adsorbed on the externalsurface of H-capped (6,0) zigzag (Al-doped, BNNT). Similar values of the CQ, CSI and CSA parameters of 27-Al atomsare obtained for zigzag Al-BNNT when the same element is replaced with Al, but the CQ, CSI and CSA parameter is largerfor Al when it forms an B-Al-NCS bond than when it forms an B-Al-SCN bond.

Keywords:

Density functional , Boron nitrid nanotube , NMR , NQR