关键词: 第一原理, Cu-Ni团簇, 最稳态结构

Abstract: Configurations and electronic properties of Cu_n-lNi and pure Cu_n(n=3-14) clusters are calculated in the framework of all-electron density-function theory. It demonstrates that structure of Cu_n(n=3-14) clusters does not grow in a compact pattern but tends to a platelet-like configuration. Cu_nNi(n=2-13) clusters grow in an icosahedral pattern and doping of one Ni atom increases stability of pure Cu_n clusters. Ni atom prefers maximum numbers of neighboring Cu atoms and gradually falls into interior of the Cu framework as number of Cu atom increases. It shows that even-atom clusters have relatively higher stability. Especially, Cu₃Ni, Cu₇Ni and Cu₉Ni are more stable. In Ni-doped copper clusters, impurity atom exhibits positive charge and donates electron to copper atoms. The presence of a doping atom like Ni atom affects chemical activity of copper clusters including corrosion-resistant properties.

Key words: first-principles calculations, copper-nickel clusters, lowest-energy structure