In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the effects of Cu and Ni decorated on Boron nitride nanocage (B12N12) on the interaction of 8-hydroxyquinoline (8-HQ) drug as a novel candidate for drug delivery. The adsorption energy and thermodynamic results demonstrated that the adsorption of 8-HQ drug from O and N sites on the surface of nanocage was more favorable than other sites, and with decorating Cu and Ni atoms, the adsorption process of the 8-HQ drug was exothermic and spontaneous on the nanocage surface. The gap energy and global hardness values of the Ni and Cu decorated B12N12 nanocage was smaller than the pristine B12N12 nanocage, so the conductivity and reactivity of nanocage in this state was more than that the other states. The atom in molecule (AIM), reduced density gradient plots (RDG), and electron localized function (ELF) results confirmed that the nature of bonding between 8-HQ drugs with B12N12 nanocage was partially covalent or electrostatic. The UV-visible results revealed that with decorating Cu and Ni atoms, the optical properties of the system alter significantly from pure state. The results of this study can be used to make a novel sensitive sensor and novel drug delivery carriers for the 8-HQ drug.. © 2022 by SPC (Sami Publishing Company), Asian Journal of Nanoscience and Materials, Reproduction is permitted for noncommercial purposes.
