中文摘要：

从第一性原理出发，利用密度泛函理论中广义梯度近似对Aun（n=2～11）团簇进行了结构优化、能量和振动频率分析，得到了金团簇最低能量结构及亚稳态结构．计算结果表明，Aun（n=2～11）团簇的基态结构均为平面结构，Aun可通过Aun-1边戴帽一个原子生长而得，归咎于相对论效应引起的sd杂化．综合Aun团簇基态的平均结合能、离解能及二阶能量差分可知，n为偶数的Aun团簇的稳定性相对较高，并且Au6团簇的稳定性在所有团簇中是最突出的．

英文摘要：

The geometries, total energies, and vibrational frequencies of Au. clusters （n= 2-11） have been systematically investigated by using density functional theory with the generalized gradient approximation （GGA）, and the lowest energy structures as well as metastable isomers have been determined. The calculated results indicate that Aun clusters adopt planar stuructures as their ground state geometries and the lowest energy structures of Aun are formed by edge-capping an atom on the structures of Aun-1, due to the sd electron hybridization from relativistic effects. The calculated results on the averaged binding energy, fragmentation energy, and second-order difference of cluster energies indicate that the clusters with even Au atoms exhibit stronger stability than those with odd Au atoms, and moreover, the stability is more prominent for Au6.