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 researchscholars from all over the world because of their exciting mechanical, electronic, magnetic, andthermodynamic properties in the various fields of nano electronic devices, energy storage,chemical probes, biosensors, field emission displays and medical monitoring[2-3]. RecentlyGallium Nitride Nanotubes(GaNNTs) have attracted considerable interest because of thedevelopment of their synthesis methods and the study of their remarkable properties [4]. The aimsof this research is to investigate the electronic and optic properties of GaNNTs in presence ofNH2NO2 molecule. For this means the geometry optimizations, energy calculations, density ofstates (DOS), frontier molecular orbitals (FMO), natural bond orbitals (NBO) and molecularelectrostatic potential (MEP) calculations are performed on a GaNNTs and differentNH2NO2/GaNNT complexes. The B3LYP functional augmented with an empirical dispersionterm (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 theNitroamide molecules and pristine, Ni functionalized GaN nanotube. On the other hand, thequantum descriptors results indicate that with adsorbing Nitroamide molecule the energy gapbetween HOMO and LUMO orbital and global hardness of nanotube decrease significantly fromoriginal values and so the conductivity, electronic properties and activity of system increase.Meanwhile the calculated results of NBO, ESP and thermodynamic parameters demonstrate thatthe interaction between GaN nanotube and Nitroamide molecule is more favorable than othernanotube. Therefor the pristine and Ni functionalized GaNNTs is a good candidate to detect andadsorb of pollutant Nitroamide molecules.

Keywords:

GaNNTs , Nitroamide Molecule , Ni Functionalized , Adsorption , DFT , Quantum Parameters