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Abstract

An all-electron scalar relativistic calculation on CunZn (n = 1-12) clusters has been performed by using density functional theory (DFT) with the generalized gradient approximation (GGA) at PW91 level. Present results showed that the lowest energy geometry of CunZn (n = 1, 3, 4, 6-12) clusters can be generated by substituting Zn atom for one Cu atom of Cun+1 cluster and add Zn to Cun cluster. The ground state structures of Cu2Zn and Cu5Zn clusters vary significantly. Due to their electronic structure, Cu2Zn is linear structure and Cu5Zn is three-dimensional structure, but Cu3 and Cu6 are planar structures. Compared with the corresponding pure Cun+1 cluster, the lowest energy geometry of CunZn cluster is slightly distorted. Cu-Zn bond in CunZn clusters is weaker than Cu-Cu bond in pure Cun+1 clusters, and most of the Cu-Cu bonds far from Zn atoms in CunZn clusters are strong than Cu-Cu bond in pure Cun+1 clusters. After doping with Zn atoms, the second-order difference of energy for Cun clusters produces a significant parity conversion phenomenon.

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Copper cluster Scalar relativistic calculation DFT catalytic property

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