The Ultra-Small Armchair Boron Nitride Nanotubes Study Using a Density Functional Theory Method.
Riri Jonuarti (a*), Meqorry Yusfi (a, b), Triati Dewi Kencana Wungu (a), Freddy Haryanto (a), Suprijadi (a)
a) School of Energy, Bandung Institute of Technology
Jalan Ganesha 10, Bandung 40132, Indonesia
*riri.jonuarti[at]gmail.com
b)Department of Physics, Universitas Andalas, Jalan Universitas Andalas, Limau manis, Padang, 25163,
Indonesia
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 nitride nanotubes (BNNTs).
Keywords: The density functional theory (DFT); ultra-small armchair boron nitride nanotubes (BNNTs); structures; stability; band gap
Topic: Computational and characterization of materials