C24 Fullerene and its derivatives as a viable glucose sensor: DFT and TD-DFT studies

The requirement of highly sensitive, selective and responsive sensor for biomolecules remains a subject of great interest and under the development. We aimed to explore new 0D materials such as C24, Al12N12 and Al12P12 fullerenes for glucose sensing using dispersion (D3) corrected Density functional calculation with B3LYP/6-31G (d,p) basis sets. Among these Al12P12 and Al12N12 show the strong chemisorption and charge is transferred from fullerenes to Glucose(Glu) while an optimal adsorption has been found for C24 with glucose in which charge is transferred from glucose to fullerene. Adsorption energy calculation, NBO analysis, Mulliken charge analysis, DOS calculation, RDG analysis, sensing response and UV spectra analysis have been performed to justify the interaction between glucose and C24 and their derivatives. All calculations favor our expected results and concludes that for Al12N12 and Al12P12 can be used for glucose isolation from mixture of the other biomolecules due to their high recovery time in range of 1019 and 1011 s while C24 as a detection purpose. Based on the Mulliken charge analysis it has been observed that charge have been transferred from Glucose to Al12N12 and Al12P12. On the effect of water solvent, it is observed that the nature of the adsorption for Al12N12 and Al12P12 towards glucose remains the same and it confirms their application as carrier.