This work conducts the comprehensive theoretical study on the non‐covalent complexation between cyclocarbons and C60 fullerene for the first time. The binding energy between cyclocarbons and C60 fullerene is significantly stronger than that between two C18 or two C60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C60 fullerene can spontaneously assemble into complexes in the gas phase at room temperature, and the hydrophobic effect caused by the solvent environment can promote this binding. The binding strength with C60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C34@C60 dimer exhibits a perfect nano‐Saturn structure. As the ring size increases, the angle between the two cyclocarbons of the 2:1 trimers formed by cyclocarbons and C60 fullerene gradually decreases. In C60@2C34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C60 fullerenes in a 1:2 ratio showed when the cyclocarbon sandwiched between two fullerenes is not quite large, the trimers exhibit an ideal dumbbell‐like structure, and the presence of the first fullerene has a significant synergistic effect on the binding of the second one. The cyclocarbon greatly promotes the dimerization of fullerenes, which acted as a “molecular glue”.

中文翻译：

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环碳与 C60 富勒烯络合的理论见解


该工作首次对环碳与C60富勒烯之间的非共价络合进行了全面的理论研究。环碳与C60富勒烯之间的结合能明显强于两个C18或两个C60富勒烯之间的结合能，表明亲和力特别强。环碳和C60富勒烯在室温下可以在气相中自发组装成配合物，溶剂环境引起的疏水效应可以促进这种结合。与C60富勒烯的结合强度随着环碳尺寸的增加几乎线性增加，并且C34@C60二聚体表现出完美的纳米土星结构。随着环尺寸的增大，环碳与C60富勒烯形成的2:1三聚体的两个环碳之间的角度逐渐减小。在C60@2C34三聚体中，富勒烯被两个环碳对称地包围。环碳与C60富勒烯以1:2的比例形成三聚体的结果表明，当夹在两个富勒烯之间的环碳不太大时，三聚体表现出理想的哑铃状结构，并且第一个富勒烯的存在具有显着的影响。对第二个结合的协同作用。环碳极大地促进了富勒烯的二聚化，起到了“分子胶水”的作用。