中文摘要：

采用半经验的Gupta多体势结合遗传算法对ConCu55-n（n=0—55）混合团簇的基态结构和能量进行了研究,发现这些混合团簇的基态结构是在Co55,Cu55单质团簇（Mackay二十面体）的基础之上发生的畸变;从n=0（Cu55）开始,Co原子从中心到表面,从棱到顶点依次、连续替换Cu原子;基态结构与键能较大键的数目及其平均键长有关;Co13Cu42具有最稳定的结构,13个Co原子全部位于团簇内部形成Mackay二十面体对整个团簇的稳定性有显著影响.

英文摘要：

The ground-state structures and energies of the bimetallic clusters ConCu55 - n（n = 0—55）were obtained by using the semi-empirical Gupta potential combined with a genetic algorithm. The ground-state geometries of those bimetallic clusters can be characterized by the basic Mackay icosahedron of the pure Co55 （Cu55 ） cluster. Beginning with n = 0 （Cu55 ）,the Cu atom（s） is（are） replaced in order and continuously by the Co atom（ s） from the center to the surface and from the edge to the vertex. The ground-state structure depends on the number of the Co—Co bonds which have the largest energy, the number of the Co-Cu bonds with large energy and the average bond length of those bonds. Co13 Cu42 is a magic cluster with an icosahedral core formed by 13 Co atoms,which plays a key role in the high stability of those bimetallic clusters.