Atomic and electronic structures of finite single-walled BN nanotubes: Hybrid DFT calculations

Abstract

The structural and electronic properties of armchair and zigzag models of single-walled boron nitride (BN) nanotubes have been investigated by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The band gap, dipole moment, heat of formation, ionization potential as well as PDOS (partial density of states) for armchair and zigzag models of BN nanotube has been calculated. The atomic charge distribution and percentage of the s-character of N and B atoms have been determined by natural bond orbital (NBO) analysis. The theory of atoms in molecules (AIM) was also applied to characterize B–N bonds in nanotubes. The axial stretching of BN43zz nanotube has been examined by allowing B–N bond length to vary by 0.1 Å increments from 1.446 to 1.946 Å (≈35% B–N bond length).