The stability, electronic and chemical properties of nanoclusters strongly depend on the geometric structures. The structures of neutral gold nanoclusters Au_n (n = 20–60, 70, 80, 90, 100, 147) were searched by using minimum hopping method combining with density functional theory. The geometric and electronic properties of the global minimums were analyzed. A tendency of Au_n nanoclusters growth was observed, and for larger nanocluster it tends to forming sphere-like structure, according the Oblateness/Prolateness parameter. To study the relationship between geometric structure and stability, the Oblateness/Prolateness parameter, average coordination and bond length of all the obtained isomers were analyzed.

纳米团簇的稳定性、电子和化学性质很大程度上取决于几何结构。采用最小跳跃法结合密度泛函理论对中性金纳米团簇Au _n (n = 20–60, 70, 80, 90, 100, 147)的结构进行了搜索。分析了全局最小值的几何和电子特性。_{观察到Au n}纳米团簇生长的趋势，并且根据扁率/扁率参数，对于较大的纳米团簇，它倾向于形成球状结构。为了研究几何结构与稳定性之间的关系，对所有获得的异构体的扁平度/扁平度参数、平均配位和键长进行了分析。