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Citation: QIU Wei-Wei, LIN Meng-Hai. Aromaticity of Transition-Metal Clusters Nb_n, Co_n (n≤4) and NbxCoy (x+y≤8)[J]. Acta Physico-Chimica Sinica, ;2008, 24(09): 1573-1578. doi: 10.3866/PKU.WHXB20080908 shu

Aromaticity of Transition-Metal Clusters Nb_n, Co_n (n≤4) and NbxCoy (x+y≤8)

1.
Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China; Department of Chemistry, Zhangzhou Normal University, Zhangzhou 363000, Fujian Province, P. R. China

Received Date: 21 March 2008
Available Online: 9 July 2008

The NICS (nucleus-independent chemical shift) values of steady structures of the transition-metal pure clusters Nbn, Con (n≤4) and binary transition-metal clusters NbxCoy (x+y≤8) were calculated by using density functional theory. The electronic configurations of Nbn, Con (n≤4) and NbxCoy (x+y≤8) conformations were analyzed, and individual contributions of different orbitals to the NICS were discussed. The results indicated that s and p orbitals contributed to σ, πaromaticity of the clusters, and more importantly, d orbitals contributed to the δ aromaticity of the clusters.
- Transition-metal cluster; Aromaticity; Niobium; Cobalt
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沈阳化工大学材料科学与工程学院沈阳 110142

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Aromaticity of Transition-Metal Clusters Nbn, Con (n≤4) and NbxCoy (x+y≤8)

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通讯作者: 陈斌, bchen63@163.com

Aromaticity of Transition-Metal Clusters Nb_n, Co_n (n≤4) and NbxCoy (x+y≤8)