▎ 摘　　要

The mechanism of this study is utilized the pristine GNS and metal-doped GNS as a carrier to the (5-FU, 6-MP, GB, and CP) anticancer drugs. We used the DFT method, which implemented in the Quantum espresso package, to calculate various electronic properties computed. These impurities altered the behavior of the GNS from metal to semiconductor. Metal-doped GNS and anticancer drugs/pristine GNS became more stable and lower reactivity due to the total energy of these structures increased compared to the pristine GNS. The electronic band gap of the anticancer drugs/pristine GNS rehabilitated and opened. Furthermore, the metal-doped GNS as a carrier to the anticancer drugs was an exothermic process. Then, anticancer drugs/metal-doped GNS thermodynamically stable due to these structures have negative adsorption energies. Besides, we detected that these complex structures were required higher energy to donating/accepting and electron to become cation/anion due to these structures have a lower value of the electron affinity and higher value of the chemical hardness. Moreover, there was a great interaction between pristine GNS and metal impurities; also between metal-doped GNS and anticancer drugs. Then, GNS and metal-doped GNS have been used as drug delivery systems.