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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (21): 1957-1961. 上一篇    下一篇

研究论文

过渡金属混合簇Nb2Rh2的密度泛函研究

陈健，谭凯，林梦海*，张乾二   

  1. (厦门大学化学系 固体表面物理化学国家重点实验室 厦门 361005)
  • 投稿日期:2004-12-30 修回日期:2005-07-22 发布日期:2010-12-10
  • 通讯作者: 林梦海

Density Functional Theory Study of Mixed Transition-Metal Clusters Nb2Rh2

CHEN Jian, TAN Kai, LIN Meng-Hai*, ZHANG Qian-Er   

  1. (State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005)
  • Received:2004-12-30 Revised:2005-07-22 Published:2010-12-10
  • Contact: LIN Meng-Hai

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采用密度泛函方法(DFT)研究了过渡金属混合簇NbmRhn (m, n≤2) 的结构、稳定性规律及它们的成键情况. 结果表明, Nb—Nb键较强, Rh—Rh键较弱, 而Nb—Rh键的强度则介于两者之间. 在Nb2Rh2直线和折线构型中, 金属键有强弱交替的现象. Nb2Rh2的各种构型在自旋多重度较小时稳定.

关键词: 密度泛函理论, 过渡金属团簇, 金属键

The mixed transition-metal clusters NbmRhn (m, n≤2) have been calculated using density functional theory and the structures, stabilities and bond formation discussed. The results show that the bond Nb—Nb is stronger than that of Nb—Rh, and the weakest bond is Rh—Rh. The straight line and fold line structures of Nb2Rh2 have the weak-strong alternately bonds and all the structures are stable under low spin multiplicity.

Key words: density functional theory, transition-metal cluster, metal bond