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

In this research, we study the interaction and adsorption of HCN gas on the exterior andinterior 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 quantummolecular descriptors such as electronic chemical potential (μ), global hardness ( ), electrophilicityindex ( ), energy gap (Egap), global softness (S), and electronegativity ( ) of the nanotubes arecalculated. The computational results reveal that the adsorption process of HCN gas on the exteriorsurface of all two nanotubes is exothermic and Ge-doped increase the sensivity of BN and BPnanotube to adsorbing of HCN gas. The results denote that the adsorption of HCN gas on thesurface of Ge-doped of BNNTs is more stable than other those models. The band gap energy ofHCN/BPNTs complex is in range 2.83 to 3.09 eV, on other hand the band gap energy ofHCN/BNNTs complex is in range of 6.30 to 4.05 eV.

کلیدواژه ها:

BNNTs ، BPNTs ، HCN adsorption ، Ge-doped