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运用密度泛函方法，在Ｂ３ＬＹＰ／６－３１Ｇ水平上对Ｂｅ＠ Ｃ３６、Ｍｇ＠ Ｃ３６、Ｃａ＠ Ｃ３６分子进行构型全优化，分析了不同碱土内嵌原子对其几何结构、电子结构、稳定性等性质的影响，进而讨论碱土金属原子的嵌入对Ｃ３６笼的稳定性的影响，并得到其稳定性规律。
The structures of Be @ C36, Mg @ C36 and Ca @ C36 were optimized by density functional theory at B3LYP / 6-31G * level. The geometries, electronic structures and electronic structures of atoms embedded in different alkaline earths were analyzed. Sex and other properties, and then discuss the effect of the insertion of alkaline earth metal atoms on the stability of C36 cage, and get its stability law.