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Optical and Quantum Electronics

Erschienen in:

01.01.2023

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

verfasst von: Mohamed A. M. El-Mansy, Ahmed M. Bayoumy, Hanan Elhaes, Medhat A. Ibrahim

Erschienen in: Optical and Quantum Electronics | Ausgabe 1/2023

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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.

Vorheriger Artikel Butterfly, S and W-shaped, parabolic, and other soliton solutions to the improved perturbed nonlinear Schrödinger equation

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Titel: Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling
verfasst von: Mohamed A. M. El-Mansy
Ahmed M. Bayoumy
Hanan Elhaes
Medhat A. Ibrahim
Publikationsdatum: 01.01.2023
Verlag: Springer US
Erschienen in: Optical and Quantum Electronics / Ausgabe 1/2023
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-022-04353-9

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