A first principle study the interaction of hydrogen cyanide gas on the surface of (8, 0) zigzag models of boron nitride nanotube and boron phosphide nanotube

In this research, we study the interaction and adsorption of HCN gas on the exterior and interior surface of pristine and Ge-doped of boron nitride nanotube and boron phosphide nanotube. From optimized parameters, the adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors such as electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S), and electronegativity (χ) of the nanotubes are calculated. The computational results reveal that the adsorption process of HCN gas on the exterior surface of all two nanotubes is exothermic and Ge-doped increase the sensivity of BN and BP nanotube to adsorbing of HCN gas. The results denote that the adsorption of HCN gas on the surface of Ge-doped of BNNTs is more stable than other those models. The band gap energy of HCN/BPNTs complex is in range 2.83 to 3.09 eV, on other hand the band gap energy of HCN/BNNTs complex is in range of 6.30 to 4.05 eV