Experimental and theoretical investigations on the spinel structure of Co 2 O 3 nanoparticles synthesized via simple co-

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Experimental and theoretical investigations on the spinel structure of Co2O3 nanoparticles synthesized via simple co-precipitation method C. Rajeevgandhi1,* K. Mohan5 1

Department Department 3 Department 4 Department 5 Department 2

of of of of of

, K. Sathiyamurthy2, L. Guganathan1, S. Savithiri3, S. Bharanidharan4, and

Physics, Annamalai University, Annamalainagar, Chidambaram, Tamil Nadu 608 002, India Physics, PRIST University, Vallam, Thanjavur, Tamil Nadu 621 316, India Chemistry, Karpagam Academy of Higher Education, Coimbatore, Tamil Nadu 641 021, India Physics, PRIST University, Puducherry 605 007, India Zoology, Sri Vasavi College, Erode, Tamil Nadu 638 316, India

Received: 1 June 2020

ABSTRACT

Revised: 9 August 2020

Nanostructured Co2O3 spinel is synthesized via simple co-precipitation method. The Co2O3 materials are analytically investigated with different techniques. However, the spinel type of Co2O3 nanoparticles showed attractive features for microwave and biomedical applications. X-ray diffraction (XRD) analysis indicates the growth of good crystalline Co2O3 nanoparticles with a cubic type. Field Emission Scanning Electron Microscope (FE-SEM) images of Co2O3 nanoparticles reveal spherical particles. In general, the magnetization of spinel Co2O3 nanoparticles demonstrates ferromagnetic order at low strength of the magnetic field. All the theoretical parameters of the metal oxide composite are done by utilizing DFT/B3LYP/LANL2DZ level of theory. The enhanced bond parameters, for example, bond lengths and bond angles, are determined utilizing same level of basis set. The non-linear optical (NLO) property of the title compound is assessed utilizing first appeal hyperpolarizability count. HOMO–LUMO investigation, the charge move ensues within the molecule. Moreover, Molecular electrostatic potential (MEP) and Mulliken atomic charges are likewise determined in detail.

Accepted: 11 August 2020

Ó

Springer Science+Business

Media, LLC, part of Springer Nature 2020

1 Introduction Nanotechnologies incorporate the creative activity and control of size and configuration at the nanometer scale, either by scaling up from single

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https://doi.org/10.1007/s10854-020-04232-7

social occasions of particles or by refining or diminishing bulk materials [1–3]. Metal oxide nanoparticles are appropriate for shows excellent Physio-made express allowing for their controlled size and high thickness of the corner or edge surface targets. In

J Mater Sci: Mater Electron

recent, strategies have created for the readiness of novel nanostructures of oxides. It is created by various readiness techniques that are normally portrayed as physical and chemical methods [4, 5]. Metal oxides assume a substantial task in numerous zones of science and material science [6, 7]. The metal components can frame a huge decent variety of oxide mixes [8]. These can accept countless auxiliary geometry with an electronic structure that is able to exhibit metallic, semiconducting, or

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