Investigations of chemical sensing properties of Al24N24, B24N24, and B24P24 nanoclusters toward carbamazepine: A DFT study

Abstract

By employing density functional theory (DFT) calculations, the adsorption properties of carbamazepine (CBZ) molecules on the Al24N24, B24N24, and B24P24 nanoclusters were investigated for its detection. All calculations were executed at the B3LYP level of theory and 6-311G (d, p) basis set employing an empirical dispersion term (B3LYP-D) to consider dispersion interactions. The CBZ molecules were adsorbed on the Al24N24, B24N24, and B24P24 nanoclusters with adsorption energies of −38.02, −16.96, and −16.00 kcal mol−1 in their most stable configuration, respectively. After the interaction of nanoclusters with CBZ, significant changes of −12.9%, –33.3%, and −7.7% in their electrical conductivity (σ) took place, respectively. These results indicate the higher sensitivity of the B24N24 nanocluster for its detection. Furthermore, the required time for CBZ desorption from B24N24 was about 0.03 s, demonstrating its short recovery time based on transition theory calculations. The possibility of CBZ detection in the liquid solution was investigated for the selected adsorption configurations. It was shown that they are stable in this phase, and the values of adsorption energies have not changed noteworthy. UV–vis spectroscopy results demonstrated that the B24N24 nanocluster's spectrum exhibits a more significant shift to the higher wavelength (lower energies) region. These results show that it is possible to utilize the B24N24 for the detection of CBZ.