A Theoretical Study of Adsorption Behavior of Nitroamide Molecule on the Surface of Pristine and Pt Functionalized (6, 0) Zigzag GaNNTs

In order to find the sensitive sensor and adsorbent for Nitroamide molecule (NH2NO2), which is one of the pollutant compound of the stratosphere, in this study, the adsorption behaviors of Nitroamide molecule on the exterior surface of the pristine and Pt functionalized Gallium nitride nanotube is investigated by using density functional theory (DFT) method at the B3LYP / LAL2DZ level of theory. For this purpose the adsorption energy, thermodynamic parameters, HOMO-LUMO energies, quantum descriptors, NBO, NMR and ESP parameters for all adsorption systems are calculated and all results are analyzed. Inspections of adsorption energy results confirm that there is a strong interaction between the Nitroamide molecule and pristine GaN nanotube. On the other hand, the quantum descriptors results indicate that with adsorbing Nitroamide molecule the energy gap between HOMO and LUMO orbital and global hardness of nanotube decrease significantly from original values and so the conductivity and activity of nanotube increase. However, the calculated results of NBO, ESP, NMR and thermodynamic parameters demonstrate that the interaction between GaN nanotube and Nitroamide molecule is more favorable than other nanotube, therefor the pristine and Pt functionalized GaNNTs is a good candidate to detect and adsorb of pollutant Nitroamide molecules.