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

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Abstract

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.

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Data availability

Data will be made available on request.

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Funding

This research did not receive any specific grant from funding agencies in the public,commercial, or not-for-profit sectors.

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Authors and Affiliations

  1. Department of Physics, Sri Indu College of Engineering and Technology, Sheriguda, Hyderabad, Telangana, 501510, India

    C. Rajeevgandhi

  2. Department of Physics, Saveetha School of Engineering, SIMATS, Thandalam, Chennai, Tamilnadu, 602105, India

    L. Guganathan

  3. Department of Physics, Panimalar Engineering College, Chennai, Tamilnadu, 600123, India

    S. Bharanidharan

  4. Department of Chemistry, Kings Engineering College, Sriperumbudur, Chennai, Tamilnadu, 602117, India

    S. Savithiri

  5. Department of Zoology, Sri Vasavi College, Erode, Tamilnadu, 638316, India

    K. Mohan

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  1. C. Rajeevgandhi
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Contributions

C. Rajeevgandhi: Conceived and designed the experiments; Performed the experiments; Analyzed and interpreted the data; Contributed reagents, materials, analysis tools or data; Wrotethe paper. L. Guganathan: Analyzed and interpreted the data; Contributed reagents, materials, analysis tools or data. S. Bharanidharan: Conceived and designed the experiments; Contributed reagents, materials, analysis tools or data, Computational study. S. Savithiri: Conceived and designed the experiments; analysis tools or data, Computational study. K. Mohan: Analyzed and interpreted the data. All authors have read and review the manuscript.

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Correspondence to C. Rajeevgandhi.

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Rajeevgandhi, C., Guganathan, L., Bharanidharan, S. et al. Experimental and theoretical investigations on the hexagonal structure of Co2O3 nanoparticles synthesized via simple precipitation method. J Mater Sci: Mater Electron 35, 1748 (2024). https://doi.org/10.1007/s10854-024-13494-4

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