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A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

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Abstract

Theoretical study of super salt doped on B12N12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The structural properties were characterized by molecular geometry analysis, global stability factors, non-covalent interaction, molecular electrostatic potential and infra-red vibrational spectra analysis. The electronic properties were observed by FMOs analysis, the density of states analysis, non-bonding orbitals analysis, excitation energy and transition density matrix analysis. The nonlinear optical properties were observed by calculating polarizability and hyperpolarizability. The values were outstandingly incremental in all the above results compared to B12N12. The hardness values of all complexes are lower (0.41–1.19 eV) as compared to B12N12 (3.42 eV). The excitation energy of all the complexes was observed lower (0.84–2.92 eV) than higher value of B12N12 (5.84 eV). The hyperpolarizability values significant increases in the doped complexes that was observed (up to 922.80 a.u and 334,849.62 a.u in BNSS4a, respectively) as compared to B12N12 (158.19 a.u and 0.000751 a.u, respectively).

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Acknowledgements

The authors would like to acknowledge the financial support of Taif University Researchers Supporting Project Number (TURSP-2020/162), Taif University, Taif, Saudi Arabia.

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan

    Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq, Rao Aqil Shehzad & Javed Iqbal

  2. Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Ali Raza Ayub & Hui Li

  3. Department of Physics, College of Khurma University College, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia

    K. H. Mahmoud

  4. Department of Basic Engineering Sciences, College of Engineering, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, Saudi Arabia

    Khaled A. Elsayed

  5. Punjab Bio-energy Institute, University of Agriculture, Faisalabad, 38000, Pakistan

    Khurshid Ayub

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  1. Ali Raza Ayub
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ARA*: Writing the paper, the acquisition, drafting, analysis, working and interpretation of data. UY: Writing the paper, the acquisition, drafting, analysis, working and interpretation of data. SR: Writing the paper, the acquisition, drafting, analysis, working and interpretation of data. RAS: Writing the paper, the acquisition, analysis, or interpretation of data; drafted the original work or revised it critically for important intellectual content; approved the version to be published; and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved. JI*: Substantial contribution to research design, the acquisition, analysis and interpretation of data, and approval of the submitted and final version. KHM: Writing the paper, the acquisition, drafting, analysis, working and interpretation of data. KAE: Writing the paper, the acquisition, drafting, analysis, working and interpretation of data.

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Ayub, A.R., Yaqoob, U., Rafiq, S. et al. A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3). J Inorg Organomet Polym 32, 3738–3764 (2022). https://doi.org/10.1007/s10904-022-02371-4

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