稀有气体Ar25(KrXe)50团簇结构  

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

作　　者：吴夏[1,2] 

机构地区：[1]安庆师范学院化学化工学院,安徽安庆246011 [2]光、电、磁功能配合物和纳米配合物安徽省重点实验室,安徽安庆246011

出　　处：《计算机与应用化学》2013年第9期983-986,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21203002,21171008);安徽省自然科学基金资助项目(1308085QB29)

摘　　要：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.

关 键 词：全局优化 稀有气体团簇 Ar-Kr-Xe三元团簇 免疫优化算法 最稳定结构 

分 类 号：TQ015.9[化学工程]