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

摘要

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 C-60-2Li 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 C-60-2Li 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 C-60-2NH2 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.