Chemical functionalization is an effective and feasible method for the successful isolation of metallofullerenes. Here, one important metallofullerene Sc₃C@I_h(31924)-C₈₀ was theoretically studied using chemical functionalization. An optimal fluorination strategy was proposed to stabilize Sc₃C@I_h(31924)-C₈₀ with the radical character, namely one unpaired electron on the cage, caused by the formal five-electron transfer from Sc₃C to I_h(31924)-C₈₀. Besides, it could be found that the equivalency of all Sc atoms was closely related to the cage structures, and the oxidation and reduction reactions mainly occurred on the cage for Sc₃C@I_h(31924)-C₈₀. This work will assist in the future experimental synthesis and isolation of Sc₃C@C₈₀.

化学官能化是成功分离金属富勒烯的有效方法。这里，一个重要的金属富勒烯钪₃ Ç@我_ħ（31924）-C ₈₀使用化学官能度理论研究。提出了一种最佳的氟化策略来稳定具有自由基特征的Sc ₃ C @ I _h（31924）-C ₈₀（Sc ₃ C @ I _h（31924）-C ₈₀），这是由于从Sc ₃ C到I _h（31924）的正式五电子转移引起的。 ）-C ₈₀。此外，它可以发现所有钪原子的等价物密切相关的笼形结构，以及氧化和还原反应主要发生在轿厢用于SC ₃ Ç@我_ħ（31924）-C ₈₀。这项工作将有助于未来的实验合成和Sc ₃ C @ C _80的分离。