Abstract
A set of all-electron scalar relativistic calculations on Au n Cu (n = 1–12) clusters has been performed using density functional theory with the generalized gradient approximation at PW91 level. The lowest energy geometries of Au n Cu clusters may be considered as assemblies of triangular Au3 moieties substituted with one Cu atom at the highest coordinated site. All these lowest energy geometries of the Au n Cu clusters are slightly distorted but retain the planar structures of the Au n+1 clusters due to the strong scalar relativistic effects. The Au–Cu bonds are stronger, and a few Au–Au bonds far from the Cu atom are weaker, than the corresponding Au–Au bonds in pure Au n+1 clusters. After doping with a Cu atom, the thermodynamic stability and chemical reactivity are enhanced to some extent. The odd-numbered Au n Cu clusters with even numbers of valence electrons are more stable than the neighboring even-numbered Au n Cu clusters with odd numbers of valence electrons. Odd–even alternations of magnetic moments and electronic configurations for the Au n Cu clusters can be observed clearly and may be understood in terms of the electron pairing effect.
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This work is supported by the Fundamental Research Funds for the Central Universities (No. CDJXS10100034).
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Kuang, X., Wang, X. & Liu, G. Structural, electronic and magnetic properties of small gold clusters with a copper impurity. Transition Met Chem 36, 643–652 (2011). https://doi.org/10.1007/s11243-011-9514-y
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DOI: https://doi.org/10.1007/s11243-011-9514-y