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中文摘要：
在CCSD（T）／aug—cc—pVTZ＆CEP-121G／／B3LYP／6—311＋G（d）＆LANL2DZ水平上，研究了由更高周期的Sn和Pb单掺杂Al4团簇形成的五原子含铝体系XAl4（X=Sn，Pb），确定了体系的低能异构体，分析了关键异构体的结构和稳定性．研究结果表明，与SiAl4及GeAl4的基态平面四配位Si／Ge结构所不同，等价电子的SnAl4和PbAl4体系的基态结构不是平面四配位Sn／Pb，而是平面四配位Al，其中杂原子Sn／Pb采取二配位方式，此外，Sn／Pb采取三配位方式的非平面结构的稳定性也要优于平面四配位Sn／Pb结构．
英文摘要：
At the CCSD（T）/aug-cc-pVTZ＆CEP-121G//B3LYP/6-311＋G（d）＆LANL2DZ level, the structures and stabilities of XAl4（ X=Sn, Pb） were investigated. The results show that different from XAl4 （X = Si, Ge）, the ground state structures of SnAl4 and PbAl4 are planar tetra-coordinate Al in stead of a planar tetracoordinate Sn/Pb structure. In addition, the stabilities of non-planar three-coordinate structure of SnAl4/ PbAl4 are also better than that of ptX （ X = Sn, Pb）
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