Density Functional Theory Study of Pure and Mixed Transition-metal Clusters: Nb4, Co4 and Nb2Co2

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (18): 1689-1694. Previous Articles Next Articles

过渡金属纯簇和混合簇的密度泛函研究:Nb₄,Co₄和Nb₂Co₂

王娴, 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:2004-04-15 修回日期:2004-06-03 发布日期:2014-02-17
通讯作者: 林梦海,E-mail:linmh@xmu.edu.cn;Fax:0592-2184708. E-mail:linmh@xmu.edu.cn
基金资助:
国家自然科学基金(Nos.90206038,20373053)和福建省重大项目基金(No.2002F010)资助项目.

Density Functional Theory Study of Pure and Mixed Transition-metal Clusters: Nb₄, Co₄ and Nb₂Co₂

WANG Xian, LIN Meng-Hai, ZHANG Qian-Er

Department of Chemistry, Xiamen University, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen 361005

Received:2004-04-15 Revised:2004-06-03 Published:2014-02-17

Abstract

The transition-metal dimers Nb₂, Co₂ and diatomics NbCo have been calculated using density functional theory. Their ground states were predicted to be ³∑_g^-, ⁵∑_g⁺ and ³Δ, respectively. The tetramers Nb₄, Co₄ and Nb₂Co₂ have been discussed at UBP86 level. The results show that Nb₄ clusters have compact structures with high symmetries, while Co₄ have distortion structures with low symmetries. Both of them have normal metal bonds. On the other hand, mixed clusters Nb₂Co₂ have not only three- and two-dimensional structures, but also straight-line structures with the weak-strong alternant bonds. Two Nb atoms tend to bond each other, while two Co atoms tend to dissociate. The multiplicities of tetramers follow the order of Nb₄Nb₂Co₂Co₄.

Key words: transition-metal cluster, metal bond, local bond, niobium, cobalt

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WANG Xian, LIN Meng-Hai, ZHANG Qian-Er. Density Functional Theory Study of Pure and Mixed Transition-metal Clusters: Nb₄, Co₄ and Nb₂Co₂[J]. Acta Chimica Sinica, 2004, 62(18): 1689-1694.

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过渡金属纯簇和混合簇的密度泛函研究:Nb₄,Co₄和Nb₂Co₂

Density Functional Theory Study of Pure and Mixed Transition-metal Clusters: Nb₄, Co₄ and Nb₂Co₂

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过渡金属纯簇和混合簇的密度泛函研究:Nb4,Co4和Nb2Co2