Publication: Zn_7Cu_6: a Magic Cluster of Brass?

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Title	Zn_7Cu_6: a Magic Cluster of Brass?
Authors/Editors*	Jessica Botticelli, Rene Fournier, and Min Zhang
Where published*	Theoretical Chemistry Accounts
How published*	Journal
Year*	2008
Volume	online 26 February
Number	DOI 10.1007/s00214-008-0413-z
Pages
Publisher
Keywords	bimetrallic clusters, global optimization, brass
Link
Abstract	Density functional theory was applied to a series of 13-atom Zn-Cu alloy clusters. We did a thorough search for the low energy isomers by global optimization, plus explicit optimization of all homotops of the icosahedron. Structures of copper rich clusters tend to be compact, often icosahedra, whereas zinc rich clusters (Zn8Cu5+, Zn9Cu4, Zn11Cu2) have compact copper cores surrounded by an incomplete shell of solvating Zn atoms. The icosahedral structure, low total energy, and large hardness of Zn7Cu6 indicate that it has special stability among ZnxCuy clusters. However, Zn7Cu6 has many low lying isomers and a small cohesive energy compared to brass, which suggest that it is not stable in a broader sense.