本文用基于量子化学基本原理的密度泛函理论,研究He原子在金属Ti中的几何结构和能量变化.计算得到单个He原子在完美Ti晶体中最可几占位为八面体间隙,两个He原子互相靠近时会形成稳定的原子对.进一步分析了体系优化后的能带结构和电子态密度分布.分析得出在没有缺陷存在的完美晶体中,He原子会聚集形成团簇.
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