稀有气体Ar25(KrXe)50团簇结构

Putative stable structures of ternary Ar_(25)(KrXe)_(50) clusters

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 properties of noble gas clusters can be greatly enlarged by the mixtures of heterogeneous elements, and the structural optimization with weak interactions has become a significant problem in the area of theoretical chemistry. The interatomic interaction in Ar-Kr-Xe clusters is described by ternary Lennard-Jones （TLJ） potential. The stable structures of Ar25（KrXe）50 clusters are optimized by adaptive immune optimization algorithm （AIOA）. Results show that there exist polytetrahedral structures and ring-like structures linked by four double icosahedra. Furthermore, the results show that the reduced strain energies are affected mainly by At-At and Xe-Xe bonds.