Experimental and theoretical investigations on the hexagonal structure of Co₂O₃ nanoparticles synthesized via simple precipitation method

The simple precipitation method used to synthesize nanostructured Co₂O₃ has produced highly crystalline hexagonal-shaped nanoparticles with promising characteristics for microwave and bio-medical applications. Different analytical techniques have been used to investigate these Co₂O₃ nanoparticles. The formation of a well-defined crystalline structure was observed and confirmed to be hexagonal by X-ray diffraction. The spherical morphology image was confirmed by FE-SEM. The Co₂O₃ nanoparticles exhibit ferromagnetic ordering at low magnetic field strengths. The nanoparticles that have been prepared can be utilized in magnetic data storage applications. The DFT/B3LYP/LANL2DZ level of theory was employed to determine the theoretical parameters for the metal oxide composite, and enhanced bond parameters were calculated using the same basis set. The compound’s nonlinear optical (NLO) properties have been evaluated through the calculation of first-order hyperpolarizability, and Homo–Lumo analysis has revealed charge transfer processes within the molecule. The Molecular Electrostatic Potential evaluations and Mulliken atomic charges were analyzed in detail.