The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: A DFT and QTAIM study

Abstract

In this study, the sensing capabilities of pristine and doped C60 (R-C60) with elements of O, Al, Ga, Br, Mg, V, Y and Zn toward methamphetamine (MAT) were studied using Density-functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). For this purpose, the geometric structures of C60 derivatives (R-C60) were optimized in the presence and absence of MAT at the level of CAM-B3LYP/6-311 + G(d,p) in the water media. Then the adsorption energy, as well as some chemical properties such as HOMO and LUMO energy levels, energy gap, chemical hardness, sensitivity, recovery time, and dipole moment were determined for (R-)C60 and (R-)C60/MAT complex. Among the studied fullerene derivatives, Zn-C60 showed the highest reactivity with MAT with an adsorption energy of −45.02 kcal/mol. According to the results of this study, Zn-C60 has a strong interaction with MAT, and this nanostructure could be an electroactive sensing material or a significant carrier for this drug.