The First principle investigation of P-doped on the adsorption of nitrogen monoxide gas on the surface of armchair boron nitride nanotube

The aims of this project, to investigate the structural, electrical, quantum parameters, DOS, NBO and NMR parameters of the adsorption nitrogen monoxide gas on the outer and inner surface of pristine and P-doped boron nitride nanotube at different configuration models. The results indicate that adsorption NO gas on the exterior of nanotube at p-doped model in thermodynamic approach point is more favourable than pristine models. The NMR, DOS and NBO results denote that the adsorption of NO gas change the structural, electrical and optical parameters of nanotube. Comparing results demonstrate that BNNTs is a good candidate to detect and adsorb NO gas

Keywords:

BNNTs , NMR , DOS , DFT , NO adsorption