▎ 摘　　要

Due to less sensitivity of graphene towards the cisplatin (CPT), the graphene is modified by doping systematically boron atoms (B/Gra), nitrogen atoms (N/Gra), and hexagonal boron nitride (BN/Gra) to form hetero-quantum dots (QDs). In our DFT investigations, the CPT drug adsorbs on the surface of modified QDs within favorable range of adsorption energy. Among them, B/Gra QD shows high adsorption behavior with CPT at about -1.44 eV and -0.6 eV energies in gas and water solvent phases. On the other hand, BN/Gra and N/Gra hetero-QDs interact with CPT at about -0.88 eV and -1.03 eV adsorption energies respectively. During interaction of CPT with B/Gra, CPT loses 0.215 e and 0.129 e charge to the B/Gra in gas and solvent phases. About 26.4% and 14% reductions of E-g have been occurred after the interaction of CPT with B/Gra. Furthermore quantum molecular descriptors also suggest the high sensitivity of the B/Gra QDs with the CPT. Therefore, B/Gra QD can be used as drug carrier for CPT.