Au_nAl_m(m+n=5)团簇的结构和稳定性研究

Structures and stabilities of Au_nAl_m(m+n=5) clusters

采用密度泛函理论(DFT)的杂化密度函数B3LYP/LANL2DZ方法,对AunA lm(m+n=5)二元团簇可能的几何结构进行了优化,预测了AunA ml(m+n=5)团簇的可能基态构型,同时计算了基态结构的结合能、垂直电离势、垂直电子亲和势和能隙。结果表明Au2A l3体系的结合能最大,结构最稳定。

The possible geometrical structures of AunAlm（m ＋n =5） clusters are optimized by mean of the density -functional theory（DFT）. The ground state equilibrium geometries and the binding energies of AunAlm （m ＋ n = 5 ） clusters have been calculated. It is shown that the binding energy of Au2Al3 is very large, which means that it is more stable. Meanwhile, the HOMO - LUMO gaps, the vertical ionizations and vertical electron affinities are investigated.