▎ 摘　　要

Functionalization of nanostructured materials with organic molecules is a hopefully advanced technology in nanobiotechnology to develop horizontal bioinorganic nanodevices for pharmaceutical applications. In the present study, by using dispersion modified density functional theory (DFT-D3) calculations, we provide a versatile exploration on the functionalization of h-SiC and graphene monolayer with a pyrazinamide drug. We present a detailed description of the structural geometries, the interaction strength, the charge transfers, and the interacting host-guest complexes with various approaching configurations. Finally, for the most stable complexes, the quantum atom in molecule (AIM) theory analysis was performed to better account for the interaction nature in a molecule-surface interface. The use of h-SiC monolayer combined with pyrazinamide was found to be more effective for biofunctionalization with the interaction energy of-33.92 kcal/mol compared with pyrazinamide-graphene complex with interaction energy of-13.24 kcal/mol. The AIM analysis indicated the highly polar attraction accompanied with partially covalent bonding in pyrazinamide/h-SiC system while the interaction nature in pyrazinamide attached to graphene surface was found to be electrostatic and physisorption. We have intensely confidence that our findings will stimulate future research works focused on functionalized nano-bio materials applications for drug delivery, nano-bio sensors, nanomedicine, and relevant biological field of interests.