Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (21): 1957-1961. Previous Articles     Next Articles

Original Articles

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)
  • 收稿日期:2004-12-30 修回日期:2005-07-22 出版日期:2005-11-14 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 Online:2005-11-14 Published:2010-12-10
  • Contact: LIN Meng-Hai

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