小金团簇的基态结构和能量

Ground-state Structures and Energies of Au_n Clusters

应用遗传算法和Gupta势对小金团簇的结构进行了优化计算 ,分析讨论了基态结构和能量随团簇尺寸的变化规律 ,发现Au13 为二十面体以及Ann 在n≥ 16时呈现非晶无序结构的特征 .

The genetic algorithm and Gupta n boby potential are used to search for small aurum clusters ( n≤21 ). The dependence of the ground state structures and energies of Au n clusters on cluster size are analyzed and discussed. The results show that Au 13 is icosahedron and the characters of Au n(n≥16) clusters has the amorphous structure.