Structure and electronic properties of armchair boron nitride nanotubes

Abstract

The structure and electronic properties of armchair boron nitride nanotubes have been investigated as a function of tube diameter using density functional theory. The length of each nanotube is kept constant. The structural parameters of the open end nanotube are studied. The variation in structural parameters is analyzed based on atomic charges of Mulliken and natural population analyses schemes. A topological analysis for charge density ( ρ), and its second derivative (∇ 2 ρ) for bonds have been performed using atoms in molecules (AIM) theory. Finally, the analysis of the charge distribution and charge transfer processes have been studied using the NBO partitioning scheme, which helps us to understand the interactions inside the boron nitride nanotubes which are responsible for the stabilization of the armchair boron nitride nanotubes.