Density functional studies of the fluorine-terminated boron nitride nanotubes through computations of quadrupole coupling constants

Density functional theory (DFT) calculations are performed in the present study to investigate the properties of fluorine-terminated (F-terminated) models of the representative (6, 0) zigzag and (4, 4) armchair boron nitride (BN) nanotubes. To this end, quadrupole coupling constants (Qcc) are calculated for the boron-11 and nitrogen-14 atoms in the optimized structures of the pristine and F-terminated models of BN nanotubes. The results indicate that the properties of boron and nitrogen atoms detect the effects of F-terminated regions, in which the significant effects are only observed for those atoms in vicinity of the F-terminated regions. Different strengths are also observed for BF and NF bonds, in which the latter bond is weaker than the former one. And finally, the properties of boron and nitrogen atoms of the zigzag and armchair BN nanotubes detect almost similar effects of the F-terminated regions.

Highlights► Properties of fluorine-terminated boron nitride nanotubes are investigated. ► Quadrupole coupling constants are calculated for the fluorine-terminated boron nitride nanotubes. ► Effects of fluorine-terminating atoms on the properties of boron and nitrogen atoms are investigated.