【摘要】 采用密度泛函DFT中的B3LYP方法 ,选择LANL2DZ基组 ,对Aun(n =2— 9)小团簇的各种可能结构进行优化 ,得到了它们的基态平衡结构并计算出其原子化能 .研究表明 :随着团簇尺寸的增大 ,单个原子的平均原子化能逐渐增大 .同时分析了团簇的能级分布、最高占据轨道与最低空轨道之间形成的能级间隙 .计算出了电子亲和能和电离势 ,计算值与实验值非常接近 .最后分析了费米能级、电子亲和能和电离势形成“奇 -偶”振荡效应的原因更多还原

【Abstract】 The possible geometrical and electronic structures of small Au n(n =2—9) clusters are optimized by mean of density functional theory (DFT). The effects of electron correlation is included in these calculations. The ground state equilibrium geometries and the atomization energies of Au n(n =2—9) clusters have been calculated. It is shown that the atomization energy per atom increases with the cluster size.The energy level distribution, the Fermi levels and HOMO_LUMO gaps are investigated. Meanwhile, the electron affinities (EAs) and the ionization potentials (IPs) are calculated. The results are in excellent agreement with those of experiment. The even_odd effects of Fermi energy levels, IPs and EAs with the cluster size are explained.更多还原