Investigate the effect of Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters in the carbamazepine drug detection in gas and solvent phases: a comparative DFT study

To find a potential sensor for the carbamazepine (CBZ) drug, pure and doped Zn12O12 nanoclusters were utilized to adsorption CBZ using the density functional theory (DFT) calculation. After adsorption of CBZ on the Zn12O12, AlZn11O12, and GaZn11O12 nanoclusters, the adsorption energies were calculated at -104.31, -142.51, and -94.89 kJ mol(-1), respectively. After the adsorption process, electrical conductivity changed to -4.36%, -50.30%, and -53.71% in the Zn12O12, AlZn11O12, and GaZn11O12, respectively. Thus, it is clear that the AlZn11O12 and GaZn11O12 nanoclusters indicated a considerable change in the electrical conductivity, and these changes could be considered the signal for the detection of CBZ. Although the sensitivity of AlZn11O12 and GaZn11O12 were high, only GaZn11O12 showed an ideal recovery time for CBZ desorption from nanoclusters. Furthermore, solvent calculations indicated that the nanoclusters also could be used in biological samples. UV-Vis calculation indicated after the interaction of CBZ with GaZn11O12 spectrum shift significantly to the higher wavelength region (red shift). Thus, it can be concluded that the GaZn11O12 nanocluster is an appropriate candidate for CBZ detection.