In this study, the potential applications of perfect boron carbide (BC3) nanosheet and single-vacancy defect BC3 nanosheets (SVBC3-B and SVBC3-C), as the drug delivery vehicle for 6-mercaptopurine (6-MP), are investigated based on the calculation of the density functional theory (DFT). The interactions of the 6-MP drug with the BC3 nanosheet, SVBC3-B and SVBC3-C are simulated in the gas phase, water solvent and acidic solvent, respectively. The results demonstrated that the 6-MP drug tends to adsorb parallel on the surface of the BC3 nanosheet, and the adsorption energy on SVBC3-B is the large...
