▎ 摘　　要

The adsorption of cisplatin on pristine monolayer graphene (MLG), pristine bilayer graphene (BLG) and Al-doped BLG (Al-BLG) was investigated using density functional theory. The obtained results showed that pristine MLG and pristine BLG were not sensitive to cisplatin. Adsorption energy can be primarily influenced by the atomic species rather than the adsorption position. Moreover, it is strong chemisorption of hollow-site Al-BLG (H-Al-BLG) toward cisplatin. The most stable configurations are the Pt or Cl atom interaction with the Al atom of H-AlBLG. In conclusion, H-Al-BLG is a kind of potential high quality delivery carrier for anticancer cisplatin.