计算机模拟铌原子簇的稳定构型和能量性质  

Niobium Cluster Structural Stability and Energetic: Calculations and Simulations

作　　者：谭凯[1] 林梦海[1] 王南钦[1] 张乾二[1] 

机构地区：[1]厦门大学化学系,厦门361005

出　　处：《化学学报》2005年第1期23-26,F006,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos. 90206038;20373053)资助项目.

摘　　要：采用密度泛函(DFT)方法结合全局优化“Basin-Hopping”算法研究了铌原子簇: 对于 Nb 小簇 n=2～6 我们用密度泛函方法计算了它们的稳定几何构型和电子结构, 通过拟合计算结果构造铌原子簇势能函数, 并利用该函数和全局优化“Basin-Hopping”算法得到较大铌原子簇(n=7～20)能量极小的结构. 计算结果表明与实验及其它计算结果相一致.Density functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nb-n (n=2similar to6) clusters were determined via DFT computations. The potential function was constructed with parameters fitted to calculated results, and a global minimum 'basin-hopping' algorithm was used to obtain minimum-energy structures of Nb clusters for n=7similar to20. The results are in good agreement with experiments and other calculations.

关 键 词：原子簇 稳定构型 全局优化 势能函数 几何构型 密度泛函方法 电子结构 过拟合 计算结果 算法 

分 类 号：O614[理学—无机化学]