▎ 摘　　要

This computational work was performed to investigate drug delivery of 5-fluorouracil (FU) anti-cancer by assistance of an iron(Fe)-modified graphene (G) scaffold. The models were optimized to reach the minimized energy structures in both of singular and bimolecular models. Two models of FU@G complex were obtained including O2@G and O4@G by relaxation of FU through O2 and O4 atoms towards the Fe-atom region of G surface. The obtained results of energies indicated a higher stability and strength for the O2@G model in comparison with the O4@G model. The quantitative and qualitative features of electronic molecular orbitals indicated the investigated G surface could work as a carrier of FU by reducing the unwanted side effects and also playing the sensor role. As a final remark of this work, the investigated G model could be proposed for employing in the targeted drug delivery of FU in both of carrier and sensor agents.