Density Functional Theory Study of Mixed Transition-Metal Clusters Nb2Rh2

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

(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

(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

Abstract

The mixed transition-metal clusters Nb_mRh_n (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

Cite this article

CHEN Jian, TAN Kai, LIN Meng-Hai*, ZHANG Qian-Er. Density Functional Theory Study of Mixed Transition-Metal Clusters Nb₂Rh₂[J]. Acta Chimica Sinica, 2005, 63(21): 1957-1961.

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过渡金属混合簇Nb₂Rh₂的密度泛函研究

Density Functional Theory Study of Mixed Transition-Metal Clusters Nb₂Rh₂

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过渡金属混合簇Nb2Rh2的密度泛函研究