Comparing the adsorption HCN gas on the surface of (8, 0) zigzag models of boron nitride nanotube and boron phosphide nanotube: A computational study

In this research, we study the adsorption of HCN gas on the outer and inner surface of boronnitride nanotube and boron phosphide nanotube and comparing the adsorption parameters. The optimizedparameters, adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors: electronicchemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S),and electronegativity (χ) of the nanotubes were calculated. The computational results reveal that theadsorption of HCN gas on the outer surface of two nanotubes is exothermic. The adsorption energyresults showed that doping Ge impurity in BNNTs and BPNNTs increase the sensivity of nanotubefor adsorption of HCN molecule. The adsorption of HCN molecule on the surface of Ge doped ofBNNTs was more stable and favourable than other models. The energy gap between LUMO andHOMO orbital changed slightly from 2.83 to 3.09 eV, with adsorbing HCN gas on the surface ofBPNTs. The comparison results show that gap energy of BNNTs is in range 6.30 to 4.05 eV.

کلیدواژه ها:

BNNTs ، BPNTs ، HCN adsorption ، Ge-doped