在CCSD (T)/aug-cc-pVTZ&CEP-121 G//B3 LYP/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.%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 tetra-coordinate 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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