Fullerene (C20) as a Sensor and Adsorbent for Aflatoxin M1: DFT Studies

The investigation into the function of the smallest fullerene (C20) as a sensor and adsorbent for the detection and removal of aflatoxinM1 is a significant contribution to the field of chemical sensing and environmental remediation. The use of DFT simulations to scrutinize the interaction process between C20 and aflatoxinM1 provides valuable insights into the potential applications of fullerene in addressing aflatoxin contamination. The negative adsorption energies observed in the study indicate that the interaction between C20 and aflatoxinM1 is thermodynamically favorable, suggesting that the adsorption process is experimentally feasible. Furthermore, the calculated ∆Had and ∆Gad values demonstrate that the adsorption procedure is exothermic and spontaneous, indicating that C20 has the capability to effectively adsorb aflatoxinM1 from its surroundings. The high values of thermodynamic equilibrium constants further support the notion that the adsorption process is one-sided and non-equilibrium, emphasizing the potential for C20 to selectively capture aflatoxinM1 molecules. This selectivity is crucial in practical applications, particularly in the development of efficient adsorbents for the removal of aflatoxinM1 from contaminated environments. The analysis of frontier molecular orbital (FMO) parameters also provides valuable information regarding the electronic properties of C20 and its interaction with aflatoxinM1. The significant decline in the bandgap of C20 upon adsorption of aflatoxinM1 indicates a substantial modification in its electronic structure, which can be exploited for electrochemical detection purposes. This finding suggests that C20 has the potential to be utilized as a sensing platform for the detection of aflatoxinM1, offering a promising avenue for the development of sensitive and selective detection methods.