M2Al2(M=Au,Ag,Cu)混合小团簇的密度泛函研究

摘要

采用基于密度泛函理论的B3LYP方法,利用小核实赝势LANL2DZ,优化了含重金属二元混合团簇M2Al2(M=Au,Ag,Cu)的稳定结构,并得出具有C2v(1A1) 对称性的蝴蝶结构比平面构型更加稳定,其中团簇Au2Al2最稳定.计算了稳定结构的结合能、电离势、电子亲和能、最高占据轨道能级和最低空轨道能级及二者间的能隙,得出参杂团簇M2Al2比非参杂团簇M4(M=Au,Ag,Cu) 更稳定的结论.%Coinage metal aluminum clusters M2Al2(M=Cu, Ag and Au) are studied by using B3LYP/LANL2DZ method of density functional theory (DFT). It is found that the butterfly structure with C2v(1A1) symmetry is more stable than planar structure and the Au2Al2 is the most stable of the title species. The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital energy level, lowest unoccupied molecular orbital energy level, and the energy gaps of them have been calculated. It is concluded that doping clusters M2Al2are more stable than the pure clusters M4.