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.
Author(s): Santos, J.R.; Longo, E.; Oliveira, O.V.; Santos, J.D.
Chemical Physics Letters
Published: January 2020, Volume 738
