Computational investigation of the electronic and structural properties of ultra small-diameter boron nitride nanotubes

Abstract

The electronic and structural properties of ultra small-diameter (3,0) and (4,0) zigzag and (2,2) and (3,3) armchair models of boron nitride nanotubes (BNNTs) are investigated by density functional theory (DFT) calculations. The atomic geometries of the considered models are optimized and then the electric field gradient (EFG) tensors are calculated at the sites of boron-11 and nitrogen-14 nuclei in the optimized structures. The results indicate that the small-diameter boron nitride nanotubes are proper for contributing to intermolecular interactions whereas the zigzag models are more preferred rather than the armchair ones. Furthermore, the boron-11 nuclei play dominant roles in the characterization of the electronic and structural properties of the BNNTs. The DFT calculations are performed by the GAUSSIAN 98 package.