Electronic and optic properties of Ni functionalized Gallium nitride nanotube upon NH2NO2 molecular adsorption :A first principle study

Since the last two decades, carbon nanotubes (CNTs) [1] have attracted many research scholars from all over the world because of their exciting mechanical, electronic, magnetic, and thermodynamic properties in the various fields of nano electronic devices, energy storage, chemical probes, biosensors, field emission displays and medical monitoring[2-3]. Recently Gallium Nitride Nanotubes(GaNNTs) have attracted considerable interest because of the development of their synthesis methods and the study of their remarkable properties [4]. The aims of this research is to investigate the electronic and optic properties of GaNNTs in presence of NH2NO2 molecule. For this means the geometry optimizations, energy calculations, density of states (DOS), frontier molecular orbitals (FMO), natural bond orbitals (NBO) and molecular electrostatic potential (MEP) calculations are performed on a GaNNTs and different NH2NO2/GaNNT complexes. The B3LYP functional augmented with an empirical dispersion term (B3LYP) with LAL2DZ basis set is used as implemented in Gaussian 09 suite of program. Inspections of adsorption energy results confirm that there is a strong interaction between the Nitroamide molecules and pristine, Ni functionalized 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, electronic properties and activity of system increase. Meanwhile the calculated results of NBO, ESP and thermodynamic parameters demonstrate that the interaction between GaN nanotube and Nitroamide molecule is more favorable than other nanotube. Therefor the pristine and Ni functionalized GaNNTs is a good candidate to detect and adsorb of pollutant Nitroamide molecules.