Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid

Abstract

Numerous ideas and methods have been created since the biological sensor was first established to increase biosensor functionality. The recently produced carbon material known as the “pristine C₆₀ molecule” has unique physicochemical features that enhance the potential for creating highly sensitive biosensors. This study aims to conduct computational investigations on utilization of pristine C₆₀ molecule and the addition of elements as impurities into the same (doped-C₆₀) as sensors for Ferulic acid. The Introduction of impurities into nanomaterial structures increase intermolecular interactions. As an adsorbent, the pristine C₆₀ structure doped with B, Al, Ga, Ge, Si, N, and P has been investigated. The interaction between pristine C₆₀ molecule or a doped heterofullerenes and Ferulic acid is studied using DFT methods. Using the hybrid functional B3LYP and 6-31G(d) basis set, the relationship between the optimized doped structures and the optimized Ferulic acid structure was examined. To the best of our knowledge, this is the first such examination related to the intermolecular interaction between ferulic acid and doped-C₆₀ and its sensitivity. The sensitivity of the doped-C₆₀ towards Ferulic acid were evaluated by the HOMO-LUMO energy gap and CDFT (Conceptual Density Functional Theory). In comparison to the other C₆₀ materials under study, the results indicate that Al-doped heterofullerene has a higher interaction/adsorption potential and sensitivity towards Ferulic acid. Furthermore, Si-doped heterofullerene exhibits the least energy gap and has good reusable biosensor capability. We have calculated the quantum descriptors, DOS plots, ELF plots, Quantum Theory of Atoms in Molecules (QTAIM), and NCI analysis to learn more about the nature of intermolecular interactions during the adsorption phenomena.