The movement of metal ions inside the fullerene cage signifies the unique structural character of metallofullerenes; however, concrete details on this movement are extremely difficult to observe. In this work, we elucidated the structure of Dy₂ScN@C₈₀ using variable temperature single crystal X-ray diffraction. Dynamic disorders with the Dy₂ScN and C₈₀ rotations driven by temperature were precisely presented in detail. The position of the solvent molecule benzene in the crystal lattice proved to have a powerful impact on hindering fullerene rotation. These results present a deep understanding of the unique structural character of metallofullerenes, facilitating their high-accuracy structure–property relationship investigation.

中文翻译：

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苯-富勒烯相互作用决定富勒烯旋转


金属离子在富勒烯笼内的运动标志着金属富勒烯独特的结构特征；然而，这一运动的具体细节极难观察。在这项工作中，我们利用变温单晶X射线衍射阐明了Dy ₂ ScN@C ₈₀ 的结构。精确详细地描述了由温度驱动的 Dy ₂ ScN 和 C ₈₀ 旋转的动态紊乱。溶剂分子苯在晶格中的位置被证明对阻碍富勒烯旋转具有强大的影响。这些结果加深了对金属富勒烯独特结构特征的理解，有助于对其进行高精度结构-性能关系研究。