Abstract Relative populations of eight low-potential-energy IPR (isolated-pentagon-rule) isomers of Eu@C84 are computed using the Gibbs energy based on the B2PLYPD/SDD potential energy. The calculations agree with the recent observation that the major isomer is Eu@C 2(13)-C84 and the minor isomer is Eu@C 2(11)-C84. There are also other two minor isomers suggested by the calculations. Insufficient solubility during soot extractions could explain why the two other minor species could not be isolated.

中文翻译：

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Eu@C 8 4 异构体的计算相对种群

摘要 使用基于 B2PLYPD/SDD 势能的吉布斯能量计算了 Eu@C84 的八种低势能 IPR（孤立五边形规则）异构体的相对种群。计算结果与最近的观察结果一致，即主要异构体是 Eu@C 2(13)-C84，次要异构体是 Eu@C 2(11)-C84。计算中还提示了其他两种次要异构体。烟灰提取过程中溶解度不足可以解释为什么无法分离其他两种次要物种。