A Combined Experimental and first principle studies on (ZnO)12 nanocluster

Abstract

We report the biogenic synthesis of ZnO nanoparticles using Mangifera indica aqueous extract and density functional theory/time-dependent density functional theory (DFT/TD-DFT) calculations on Zn12O12 nanocluster compared with various basis sets (B3LYP/6-31G, B3LYP/LANL2DZ, and B97D). The genesis of ZnO nanoparticles was achieved from the reduction of capping agent ZnSo4. The properties of ZnO nanoparticles were signalized by UV, FTIR, FESEM-EDAX, and XRD analysis. The intense band at 380nm in the UV-Vis absorption spectrum results from the formation of ZnO
nanoparticles. The structure of ZnO nanoparticles was anatomized by FESEM analysis and the presence of Zn was confirmed using EDAX. The frontier molecular orbital exploration has been investigated to govern the charge transfer characteristics of donor-acceptor moieties of the Zn12O12. The energy gap (Eg), binding energy (EB), global reactivity descriptors, and the total dipole moment has also been investigated for Zn12O12. The total density of states (DOS) was analyzed to describe the orbital hybridization of Zn12O12. Mulliken atomic charge distribution, NBO analysis and molecular
electrostatic potential (MEP) have also been studied. The first-order hyperpolarizability calculation proves that the Zn12O12 is a suitable candidate with the predominant nonlinear optical property. TD-DFT excited state analysis of Zn12O12 was completely consistent with the experimental data of the UV-Vis spectrum makes its application in solar cells.