Sensing of carbamazepine by AlN and BN nanoclusters in gas and solvent phases: DFT and TD-DFT calculation

In the current study, density functional theory computations were used for the investigation of the potential applications of boron nitride (BN) and aluminum nitride (AlN) nanoclusters in different sizes for carbamazepine (CBZ) detection. The results show that CBZ adsorbed on the B12N12, B16N16, Al12N12 and Al16N16 nanoclusters with adsorption energies of -49.73, -46.77, -34.09 and -29.11 kcal mol(-1), respectively. After CBZ interaction, considerable changes in electrical conductivity (sigma) of B12N12 and B16N16 were observed, while the change of AlN nanoclusters is negligible. This change in conductivity can be considered as a signal to detect the CBZ. Furthermore, the B12N12 and B16N16 nanoclusters indicated a suitable short recovery time (approximately 2.72 s and 0.34 ms for B12N12 and B16N16, respectively). The solvent phase (water solution) investigations showed that the selected adsorption configurations are stable in water to simulate the body fluids. UV-vis spectra results were indicated that the BN complexes exhibit a red shift toward higher wavelengths, while AlN complexes did not show a significant change. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, density functional theory computations were used to investigate the potential applications of boron nitride and aluminum nitride nanoclusters of different sizes in carbamazepine detection. The results show that carbamazepine can adsorb onto these nanoclusters, leading to significant changes in electrical conductivity. The B12N12 and B16N16 nanoclusters exhibit a suitable short recovery time and demonstrate good detection performance.