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 adsorptionbehaviors of Nitroamide molecule on the exterior surface of the pristine and Pt functionalizedGallium nitride nanotube is investigated by using density functional theory (DFT) method at theB3LYP / LAL2DZ level of theory. For this purpose the adsorption energy, thermodynamicparameters, HOMO-LUMO energies, quantum descriptors, NBO, NMR and ESP parameters forall adsorption systems are calculated and all results are analyzed.Inspections of adsorption energy results confirm that there is a strong interaction betweenthe Nitroamide molecule and pristine GaN nanotube. On the other hand, the quantum descriptorsresults indicate that with adsorbing Nitroamide molecule the energy gap between HOMO andLUMO orbital and global hardness of nanotube decrease significantly from original values andso the conductivity and activity of nanotube increase.However, the calculated results of NBO, ESP, NMR and thermodynamic parametersdemonstrate that the interaction between GaN nanotube and Nitroamide molecule is morefavorable than other nanotube, therefor the pristine and Pt functionalized GaNNTs is a goodcandidate to detect and adsorb of pollutant Nitroamide molecules.

کلیدواژه ها:

GaNNTs ، Nitroamide Molecule ، Pt Functionalized ، Adsorption ، DFT ، QuantumParameters