Authors
Mingli Yang, Koblar A Jackson, Christof Koehler, Thomas Frauenheim, Julius Jellinek
Publication date
2006/1/14
Journal
The Journal of chemical physics
Volume
124
Issue
2
Publisher
AIP Publishing
Description
Using extensive, unbiased searches based on density-functional theory, we explore the structural evolution of Cu n clusters over the size range n= 8–20. For n= 8–16, the optimal structures are plateletlike, consisting of two layers, with the atoms in each layer forming a trigonal bonding network similar to that found in smaller, planar clusters (n⩽ 6). For n= 17 and beyond, there is a transition to compact structures containing an icosahedral 13-atom core. The calculated ground-state structures are significantly different from those predicted earlier in studies based on empirical and semiempirical potentials. The evolution of the structure and shape of the preferred configuration of Cu n, n⩽ 20, is shown to be nearly identical to that found for Na clusters, indicating a shell-model-type behavior in this size range.
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M Yang, KA Jackson, C Koehler, T Frauenheim… - The Journal of chemical physics, 2006