Theoretical Insight into Complexation Between Cyclocarbons and C <sub>60</sub> Fullerene
Zeyu Liu, Tian Lu
Abstract
Abstract This work conducts a comprehensive theoretical study on the non‐covalent complexation between cyclocarbons and C 60 fullerene for the first time. The binding energy between cyclocarbons and C 60 fullerene is significantly stronger than that between two C 18 or two C 60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C 60 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 C 60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C 34 @C 60 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 C 60 fullerene gradually decreases. In C 60 @2 C 34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C 60 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”.