The Ultra-Small Armchair Boron Nitride Nanotubes Study Using a Density Functional Theory Method.

Abstract

A density functional theory (DFT) method was used to study the structures, stability and band gaps of the ultra-small armchair boron nitride nanotubes (BNNTs). We define the ultra-small size of the armchair boron nitride nanotubes (BNNTs) as a nanotube with diameter less than 1 nm. Each armchair nanotube's stability and band gap was obtained varied by varying the size of nanotube diameters up to 1 nm. The larger size of diameter the higher stability and wider armchair nanotubes band gap. The results of the ultra-small armchair calculation confirm the same trend of properties with the available calculation data of ultra-small zigzag boron nitride nanotubes (BNNTs).