بررسی اثر جذب مولکول ایزونیازید بر خواص ساختاری و الکترونی نانولوله گالیم نیترید زیگزاگ خالص و جایگزین شده با نیکل: به روش DFT

The aims of this project are to investigate the effects of Isoniazid drug adsorption on the geometrical and electrical structure of pristine and Ni-doped Gallium nitride nanotube (GaNNTs). For this purpose, 24  different configuration models are considered  for adsorbing Isoniazid on the surface of nanotube and then all considered structures are optimized by using density function theory (DFT) at the Cam-B3LYP/6-31G (d) level of theory. By using optimized structures ,the structural parameters involve bond length and bond angle, HOMO and LUMO orbital, Density of state (DOS) plots, Quantum parameters, Natural bonding orbital (NBO), Atom in molecule (AIM), and Molecular electrostatic potential (MEP)  are calculated by above level of theory and all results are analyzed. The results reveal that doping Ni atom and adsorbing Isoniazid molecule decrease the energy gap and global hardness of nanotube and thereby the electrical properties of system increase, this property is suitable to making nano sensors. At all adsorption models the values of adsorption energy is negative and show that the adsorption process is exothermic and stable in thermodynamic approach. On the other hand, the adsorption of Isoniazid on the surface of nanotube is physical adsorption. Comparison the thermodynamic properties demonstrate that the Ni-doped decrease the Isoniazid adsorption on the surface of nanotube therefor the adsorption of Isoniazid on the surface of the Ni-doped models is not favorable than pristine models. In addition, the adsorption of Isoniazid on the surface of nanotube is physical adsorption.