中文摘要：

在MP2／6—31G^＊和B3LYP／6—31G^＊水平上研究了X@C36Cl6（X=Be，Be^2＋，Mg，Mg^2＋，Ca，Ca^2＋）包合体系．结果发现：只有Be@C36Cl6和Mg@C36Cl6保持D3^对称性，其余体系均为C2v对称性．所有的内嵌富勒烯体系的C—C键的平均键长均较原来空笼的平均键长长，说明C36Cl6包合金属会使碳笼增大．Ca@C36C16，Be^2＋@C36Cl6，Mg^2＋@C36Cl6和Ca^2＋@C36Cl6的包合能为负，明显是放热反应．从热力学的角度分析是稳定的，而且包合Be^2＋明显比包合Mg^2＋，Ca^2＋和Ca稳定，但是Be^2＋@C36Cl6由于能隙较小而不可能稳定存在，所以不能简单地由包合能数值来分析其稳定性．Be@C36Cl6与C36Cl6相比，既容易被氧化也容易被还原；Mg@C36Cl6和Ca@C6Cl6既不容易被氧化也不容易被还原；电荷复合体系则难被氧化而易被还原．

英文摘要：

Abstract： The endohedral fullerenes X@C36Cl6 （ X = Be, Be^2 ＋ , Mg, Mg^2＋,Ca, Ca^2＋ ） have been calculated using the DFT/B3LYP/6-31G（ d ） and MP2/6-31G（ d ） method. The results indicated that only Be@G36Cl6 and Mg@C36Cl6 keep D3h symmetry, the others transfer to C2v symmetries. The C36Cl6 cages are slightly enlarged due to encapsulation. From the view of thermodynamics, Ca @ C36 Cl6, Be^2 ＋ @ G36Cl6, Mg^2 ＋ @ C36Cl6 and Ca^2 ＋ @ C36 Cl6 are energetically favorable. However, the Be^2＋ @ C36 Cl6 species is impossible to be stable for its low HOMO-LUMO Eg, so the stabilities cannot simply be judged by inclusion energies. Compare to C36Cl6, Be@C36Cl6 is easy to be oxidized and difficult to be deoxidized, Mg@C36Cl6 and Ca@C36Cl6 are difficult to be oxidized and difficult to be deoxidized, the charge complex system are difficult to be oxidized and easy to be deoxidized.