Aromaticity of transition-metal clusters Nb(n), CO(n) (n <= 4) and Nb(x)Co(y) (x plus y <= 8)

作者：Qiu Wei Wei; Lin Meng Hai^*

来源：Acta Physico - Chimica Sinica, 2008, 24(9): 1573-1578.

• transition-metal cluster
• aromaticity
• niobium
• cobalt

The NICS (nucleus-independent chemical shift) values of steady structures of the transition-metal pure clusters Nb(n), Co(n) (n <= 4) and binary transition-metal clusters Nb(x)Co(y) (x+y <= 8) were calculated by using density functional theory. The electronic configurations of Nb(n), Co(n) (n <= 4) and Nb(x)Co(y) (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 sigma, pi aromaticity of the clusters, and more importantly, d orbitals contributed to the 5 aromaticity of the clusters.

• 出版日期2008-9
• 单位厦门大学