Enhancement the physicochemical properties of ZnONS in the presence various concentrations of Ga impurities and difference anticancer drug molecules

Abstract

Abstract Zinc oxide nanosheet (ZnONS) is a favorable route to utilize for carrier various drug molecules in the human body. To realize suitable and optimized adsorption of the four anticancer drug molecules (6-MP, GB, 5-FU and CP) on the ZnONS surface, we substituted various concentrations of Zn atoms with Ga impurities on the ZnONS surface. Then, we studied different electronic properties of the nGa-doped ZnONS and numerous drug molecules adsorbed with nGa-doped ZnONS in the vertical and horizontal directions via a DFT calculation. There are exacted interesting results. The behavior of ZnONS is converted from semiconducting to semimetal. That means the huge quantity of charges are carried in the system. Besides, n Ga-doped ZnONS become more stable and lower reactive due to the total energy is increased. The exchange-correlation and electrostatic energies are improved, excepted kinetic energy has opposite behavior. Due to we observed the structure becomes more stable with different concentrations of Ga impurities; we studied the above electronic properties of the drug molecules adsorbed with n Ga-doped ZnONS in the vertical and horizontal directions. We found out the electronic properties is not only depended on the type of the drug molecules, but also depended on the direction of the drug molecule. So, the electronic properties are very sensitive to the drug molecules in the horizontal more than in the vertical direction due to the shape of the electronic band structure is exchanged and the overlapping of the conduction and valence bands are more increased in the horizontal than in the vertical directions. Then, we can employ n Ga-doped ZnONS as a carrier of drug molecules.