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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.
具有D6h对称性的C36碱土金属衍生物电子结构的密度泛函研究
【摘 要】
：
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
【机 构】
：
福州大学化学系,结构化学国家重点实验室
【出 处】
：
结构化学
【发表日期】
：
2004年期
【基金项目】
：
国家重点实验室基金;国家自然科学基金
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