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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (1): 23-26. 上一篇    下一篇

研究论文

计算机模拟铌原子簇的稳定构型和能量性质

谭凯，林梦海*，王南钦，张乾二   

  1. (厦门大学化学系 厦门 361005)
  • 投稿日期:2004-06-14 修回日期:2004-09-14 发布日期:2010-12-10
  • 通讯作者: 林梦海

Niobium Cluster Structural Stability and Energetic: Calculations and Simulations

TAN Kai, LIN Meng-Hai*, WANG Nan-Qing, ZHANG Qian-Er   

  1. (Chemistry Department, Xiamen University, Xiamen 361005)
  • Received:2004-06-14 Revised:2004-09-14 Published:2010-12-10
  • Contact: LIN Meng-Hai

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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.

关键词: 铌原子簇, 密度泛函方法, 势能函数, 全局优化

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.

Key words: Nb cluster, DFT, potential energy function, global optimization