Compared with other drug carriers, graphene materials attract more attention due to their large specific surface area, strong targeting and controlled release. Graphene adsorbs anticancer drugs such as doxorubicin and paclitaxel via strong π-π interaction between graphene and the aromatic conjugated structure in drug molecules. The adsorption stability of benzene as minimum aromatic conjugated structure on graphene surface is investigated in this research. The evolution paths of relative stable and unstable positions strongly depend on the size of graphene. For graphene with different size ratios, the evolution paths of benzene go through different stages with decrease of adsorption height and the most stable adsorption position can be found. Based on the interaction energy, the edge effect of graphene with finite size is used to reveal the mechanism of size effect, which is caused by the competition between van der Waals energy and electrostatic energy. This research can provide a reference for the manufacture and application of graphene as drug carriers.

与其他药物载体相比，石墨烯材料由于其比表面积大、靶向性强、控释性强而备受关注。石墨烯通过石墨烯与药物分子中的芳香共轭结构之间的强π-π相互作用吸附抗癌药物，如阿霉素和紫杉醇。吸附 本研究研究了苯作为石墨烯表面最小芳香共轭结构的稳定性。相对稳定和不稳定位置的演化路径很大程度上取决于石墨烯的大小。对于不同尺寸比的石墨烯，苯的演化路径随着吸附高度的降低而经历不同的阶段，可以找到最稳定的吸附位置。基于相互作用能，利用有限尺寸石墨烯的边缘效应，揭示了范德华能与静电能竞争引起的尺寸效应机制。该研究可为石墨烯作为药物载体的制备和应用提供参考。