Exploring the Electronic, Optical, and Bioactive Properties for New Modified Fullerenes via Molecular Modeling

Abstract Pristine fullerene characters are highly influenced upon surface decoration by COOH, NH2, and Li sets. The electronic, vibrational, and optical properties of pristine and modified fullerenes are well tested using DFT. QSAR descriptors are fulfilled via PM6 interface for proposed fullerenes. Results showed that C60-2Li may compete recent kesterite Cu2ZnGeSe4 solar cell which have band gap range as 1.5∼1.7 eV and efficiency > 14%. The C60-2Li may represent a new row of highly efficient fabricated solar cells. MESP contours found that additive Li possesses a blue shift in Fullerene electronegative behavior towards electrophilic additions whereas additive COOH and NH2 maintain the original nucleophilic additions. Based upon QSAR values, C60-2NH2 is acknowledged as potential bioactive substrate for drug delivery. This paves the way towed multidisciplinary application of the studied fullerene system.