A theoretical investigation on the adsorption of platinol drug on a ZnO nanocluster: Solvent and density functional effect

The reactivity, and electronic sensitivity of the synthesized Zn12O12 nanocluster were investigated toward anticancer platinol drug using density functional theory calculations at gas phase and aqueous solution. It was predicted that platinol lies on a hexagonal ring of the ZnO nanocluster so that its two H atoms and the Cl atoms simultaneously interact with O and Zn atoms of a ZnO bond. The adsorption energy and change of Gibbs free energy (298 K and 1 atm) are predicted to be about −31.7 and −20.8 kcal/mol, respectively. The electronic properties of Zn12O12 nanocluster are significantly sensitive to the presence of platinol and the cluster may be promising candidate for detection of this drug. After the adsorption of the drug, the valence level of ZnO nanocluster implicitly shifts to higher energies. Thus, the electrical conductivity largely increases because of a decrease in the gap of semiconductor. As a result, the ZnO nanocluster can produce an electrical signal at the presence of the platinol drug which helps to detect it. Also, we found that the ZnO nanocluster benefits from a short recovery time about 1.7 s at room temperature as a sensor for platinol. It was predicted that at water solvent, the adsorption energy and sensitivity of the ZnO are somewhat decreased.