Theoretical study of sarin adsorption on (12,0) boron nitride nanotube doped with silicon atoms

Abstract

Sarin gas is one of the most lethal nerve agent used in chemical warfare, which its detection is import to prevent a chemical attack and to identify a contamination area. Herein, density functional theory was used to investigate the (12,0) boron nitride nanotube (BNNT) and Si–doped BNNT as possible candidates to sarin detection. The Si-atoms doped improve the electronic properties of nanotubes by altering the electrostatic potential, HOMO and LUMO energies. Based in the adsorption energies and the conductivity increased to ~33 and 350%, respectively, for Si- and 2Si-BNNT imply that they can be used for sarin detection.