Theoretical Sensing Performance for Detection of Cyclophosphamide Drug by Using Aluminum Carbide (C 3 Al) Monolayer: a DFT Study.

Because nanomaterials are highly reactive and electronically sensitive towards a variety of drug molecules, they are thought of as efficient drug sensors. In the present research study, an aluminum carbide (C ₃ Al) monolayer is employed and its interaction is examined with cyclophosphamide (CP) by performing DFT computations. The C ₃ Al monolayer is highly reactive and sensitive towards CP according to the computations. CP interacts with the C ₃ Al monolayer with the adsorption energy of -31.39 kcal/mol. A considerable charge transfer (CT) indicates an enhancement in the conductivity. Also, the charge density is explained based on the electron density differences (EDD). The decrease in CP/C ₃ Al energy gap (E _g ) by approximately 52.91% is due to the remarkable effect of adsorption on the LUMO and the HOMO levels. Therefore, due to the decrease in E _g which can generate an electrical signal, the electrical conductivity is considerably increased. These results suggest that the C ₃ Al monolayer can be employed as a proper electronic drug sensor for CP. Also, the recovery time for the desorption process of CP form the surface of C ₃ Al is 351 s at 598 K.
(© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)