Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing

Highlights: • Simulation of CNCl gas nanosensor based on boron nitride nanotubes. • The charge transferred and electron properties is calculated. • The most stable adsorption position for pure nanotube is at the center of hexagon. • Adsorption of molecule in perpendicular state is more stable than horizontal. • Zigzag BNNT is more sensitive to the adsorption of CNCl than armchair. The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have been investigated. By calculating the adsorption energy, the most stable positions and the equilibrium distance are obtained, and charge transferred and electronic properties have been calculated. The most stable molecule adsorption position for pure nanotube is obtained at the center of the hexagon and for doped nanotube above the impurity atom from N side.