Theoretical inspection the performance of inorganic Zn12O12 nanocage for detection of aspirin drug

We used DFT to investigate the aspirin adsorption behavior onto the ZnO nanocage substrate. Almost all possible adsorption mechanisms and corresponding geometries of the aspirin drug over ZnO were studied. The findings indicate that the favorability of the process of adsorption via the -C = O side of the drug is more regarding the energy compared to the other sides of the drug. Located on the zinc atoms in the, the binding sites are eligible according to opposite charge-based interactions. It was found that the charge is transferred from the substrate to the adsorbate according to NBO analysis. The formation of physical bonds was verified by the projected density of states analysis. Furthermore, the AP-ZnO complex showed that the LUMO was mainly localized on the adsorbate species. On the contrary, we observed the highest electronic densities associated with HOMOs at the surface of the ZnO in the most energetically favorable configurations.