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异种类型元素的混合极大地丰富了稀有气体团簇的性质,而确定具有弱相互作用力稀有气体团簇的结构是一项重要的任务。本研究采用三元Lennard-Jones(TLJ)势函数来描述Ar-Kr-Xe团簇原子间的相互作用。使用自适应免疫优化算法(AIOA)预测了Ar_(25)(KrXe)_(50)团簇的最稳定结构。优化结果显示该团簇的最优结构类型为多四面体不规则结构和由4个双二十面体构成的环状结构。此外,通过归一化应变能的计算推测出Ar-Ar和Xe-Xe键对团簇结构影响最为明显。
The mixing of heterogeneous elements greatly enriches the properties of rare gas clusters, and determining the structure of rare gas clusters with weak interactions is an important task. In this study, the ternary Lennard-Jones (TLJ) potential function is used to describe the interaction between Ar-Kr-Xe clusters. The most stable structure of Ar_ (25) (KrXe) _ (50) clusters was predicted using adaptive immune optimization algorithm (AIOA). The optimized results show that the optimal structure of the cluster is polyhedron with irregular polyhedron structure and four circular icosahedron structures. In addition, the calculation of normalized strain energy deduced that Ar-Ar and Xe-Xe bonds have the most obvious influence on the cluster structure.