W_mB_n(m+n≤7)团簇结构与稳定性的密度泛函理论研究  

Density Functional Theory Study of Structure and Stabiliky of W_mB_n (m +n≤7) Clusters

作　　者：张秀荣[1] 尹琳[1] 李维军[2] 王杨杨[2] 袁爱华[3] 

机构地区：[1]江苏科技大学数理学院,江苏镇江212003 [2]江苏科技大学材料科学与工程学院,江苏镇江212003 [3]江苏科技大学生物与化学工程学院,江苏镇江212003

出　　处：《计算物理》2013年第5期775-782,共8页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(51072072);江苏省自然科学基金(BK2010343);江苏省2012年度普通高校研究生科研创新计划(CXZZ12_0719)资助项目

摘　　要：采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上优化W m B n(m+n≤7)团簇的几何结构,得到它们的基态构型,并对基态构型的平均结合能、二阶能量差分、能隙及WIB键级进行计算.结果表明:WB n团簇的基态构型均是平面结构;当m≥2且m+n≥4时,除W3B团簇外,其余团簇的基态结构均为立体结构;团簇的热力学稳定性随W原子个数的增加越来越好,W-W键的强度明显高于W-B和B-B键,W原子对团簇的稳定性起主导作用;W2B2和W3B团簇最稳定.Geometric structure of W B （m ＋ n ≤7）clusters are optimized by using density functional theory at B3LYP/LANL2DZ level. For ground state configurations, average binding energies, second order differential energies, energy gaps and WIB bond orders are analyzed. It shows that ground state structures of WBn clusters are flat structures; as m ≥ 2 and m ＋ n ≥4, all clusters are cube structure except W3B cluster. Stability of clusters is getting better and better as W atoms increase. The bonding strength of W-W is significantly higher than those of W-B and B-B key. W atom plays a leading role in stability of clusters. Stability of W2B2 and W3B cluster is the best.

关 键 词：WmBn（m＋n≤7）团簇 基态构型 稳定性 密度泛函理论 

分 类 号：O641[理学—物理化学]