Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were fulfilled to scrutinize the adsorption behavior of amphetamine (AMP) drug molecule on the pristine, aluminum, gallium, carbon, silicon, and germanium-doped ZIF-8/B12N12 nanoclusters. The adsorption analysis demonstrates that CB11N12/ZIF-8 has the strongest interaction with the nitrogen atom of AMP via binding energy of −194.58 kcal.mol−1 in the gas phase. DFT calculations in the various solvents reveal an enhancement in the AMP drug adsorption on the nanocluster with the increasing polarity of the solvent. The results of the electronic and reactivity properties of the considered drug-nanocluster complexes confirm that the energy gap of the nanoclusters reduces after the adsorption of the AMP drug, which could be used as a detectable electrochemical signal. The TD-DFT calculations illustrate that Al, Ga, C, Si, and Ge dopant increases the λmax of B12N12/ZIF-8 nanocluster (red-shift), whereas the electronic spectra of the drug-nanocluster complexes exhibits a blue-shift toward lower wavelengths. Finally, based on different analyses, the proposed XB11N12/ZIF-8 nanoclusters could be promising candidates for sensing and removal of the AMP drug.

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