中文摘要：

应用Perdew-Burke-Ernzerhof（PBE）密度泛函理论对5种可能存在的富勒烯与铈卟啉复合物进行了几何结构优化,通过分子间距离及结合能数值,确认了C60和铈卟啉可以通过非键相互作用形成超分子主-客体复合物,且最有可能的作用位点为C60的C5：6键（相邻五元环与六元环共用碳-碳键）.应用扩展过渡态方法对结合能进行分解,分解结果显示,静电能对总吸引能的贡献约为60%,说明静电作用是复合物稳定存在的最主要因素.最后对复合物中的电子流向进行了研究,结果表明复合物中电子的转移与主-客体间相互作用有一定联系,且电子是从主体铈卟啉流向客体C60.

英文摘要：

The 5 different configurations of fullerene-cerium-porphyrin complexes are optimized using the Perdew-Burke-Ernzerhof（PBE） density functional theory.Judged from the geometrical criteria,C60 and ce-rium porphrin can form supramolecular guest-host complexes.Binding energies also confirmed this conclu-sion.The most likely effect of orientation is the 5：6 C—C bond of C60.In an effort to comprehend the un-derlying basis of this interaction,a decomposition of the interaction energies is also carried out using the ex-tended transition state method.The results indicate that the contribution of the electrostatic energies to the total attractive energy is about 60%,it shows that electrostatic interaction is one of the main factors for stabi-lizing complexes.Lastly,the electron flow for complexes is studied,the results show that the guest-host in-teractions are also associated with a charge transfer from the cerium porphyrin moiety to the fullerene guest.