| 计算机模拟铌原子簇的稳定构型和能量性质 |
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| 引用本文： | 谭凯,林梦海,王南钦,张乾二.计算机模拟铌原子簇的稳定构型和能量性质[J].化学学报,2005,63(1):23-26. |
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| 作者姓名： | 谭凯 林梦海 王南钦 张乾二 |
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| 作者单位： | (厦门大学化学系 厦门 361005) |
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| 基金项目： | 国家自然科学基金(Nos. 90206038,20373053)资助项目. |
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| 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.
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| 关 键 词： | 铌原子簇 密度泛函方法 势能函数 全局优化 |
| 收稿时间： | 2004-6-14 |
| 修稿时间： | 2004-9-14 |
Niobium Cluster Structural Stability and Energetic: Calculations and Simulations |
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| TAN,Kai LIN,Meng-Hai WANG,Nan-Qing ZHANG,Qian-Er.Niobium Cluster Structural Stability and Energetic: Calculations and Simulations[J].Acta Chimica Sinica,2005,63(1):23-26. |
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| Authors: | TAN Kai LIN Meng-Hai WANG Nan-Qing ZHANG Qian-Er |
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| Institution: | (Chemistry Department, Xiamen University, Xiamen 361005) |
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| Abstract: | Density functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nbn (n＝2～6) 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＝7～20. The results are in good agreement with experiments and other calculations. |
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| Keywords: | Nb cluster DFT potential energy function global optimization |
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