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Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling

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Abstract

Surface decor of pure fullerene motifs is greatly impacted by COOH, NH2, and Li terminals. Using DFT, the electrical, vibrational, and optical characteristics of unadorned and decorated fullerenes are thoroughly examined. For suggested fullerenes, QSAR descriptors are met via the PM6 interface. Results indicated that C60–2Li might compete with current kesterite Cu2ZnGeSe4 solar cells, which have an efficiency of more than 14% and a band gap range of 1.5–1.7 eV. The C60-2Li can be a brand-new row of manufactured solar cells with exceptional efficiency. According to MESP contours, while additional COOH and NH2 retain the original nucleophilic additions, additive Li exhibits a blue shift in Fullerene electronegative behavior toward electrophilic adds. The C60–2NH2 is recognized as a possible bioactive substrate for drug delivery based on QSAR values. This paves the way towed multidisciplinary adoption for mentioned fullerene systems.

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Authors and Affiliations

  1. Molecular Modeling Simulation Lab, Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    Mohamed A. M. El-Mansy

  2. Condensed Matter Theory Group, Department of Physics, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    Mohamed A. M. El-Mansy

  3. Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, Cairo, 11566, Egypt

    Ahmed M. Bayoumy

  4. Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo, 11757, Egypt

    Hanan Elhaes

  5. Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth Str. Dokki, Giza, 12622, Egypt

    Medhat A. Ibrahim

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El-Mansy, M.A.M., Bayoumy, A.M., Elhaes, H. et al. Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling. Opt Quant Electron 55, 100 (2023). https://doi.org/10.1007/s11082-022-04353-9

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