Density‐functional theory calculations are presented for Be@C74, Mg@C74, Ca@C74, Sr@C74 and Ba@C74 where C74 is the IPR (isolated pentagon rule) cage. Their relative thermodynamic production yields at selected temperatures are evaluated using the calculated encapsulation Gibbs‐energy terms and saturated metal pressures. The production yields consistently increase from Be to Ba.

中文翻译：

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C74 中碱土包封的计算处理：相对热力学生产丰度

介绍了 Be@C74、Mg@C74、Ca@C74、Sr@C74 和 Ba@C74 的密度泛函理论计算，其中 C74 是 IPR（隔离五边形规则）笼。使用计算的封装吉布斯能量项和饱和金属压力评估它们在选定温度下的相对热力学产量。从 Be 到 Ba，产量持续增加。