HF and H2O molecule adsorption on Zn and Ga-doped Single-Walled Carbon Nanotube:A DFT study

In our study quantitative calculations were performed using density functional theory (DFT) to calculate electronic and sensingproperties in the presence and absence of gas molecules HF and H2O of pristine and doping carbon nanotubes (CNTs) zigzag (6, 0), the CNTs have been doping with gallium and zinc elements, which have a significant effect on improving the sensing properties. The results appear that the gas molecules (HF and H2O) are weak physisorption molecules on ZnGadoping CNT with adsorption energy (Ead) ranging from (-0.95 to -0.21) e.V, while a powerful chemisorption molecule on pristine CNT ranging from (0.05 to 0.4) e.V.Where we note that the total energy of the cases above increased dramatically at add dopants and with adsorption of gas molecules with total energy (ETotal) ranging from (-103461 to -0.49651) e.V. Through our results, we can recommend the use of ZnGa-doped CNT as agas chemical sensor.