Publication: Periodic trends in the geometric structures of 13-atom metal clusters

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Title	Periodic trends in the geometric structures of 13-atom metal clusters
Authors/Editors*	Yan Sun, Min Zhang, Rene Fournier
Where published*	Physical Review B
How published*	Journal
Year*	2008
Volume	77
Number
Pages	075435
Publisher	American Physical Society
Keywords	clusters, global optimization
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Abstract	We report structures of X_13 clusters for 26 metal elements found by global optimization of the energy calculated by density functional theory. The icosahedron is unstable in 19 of those cases. There are at least 11 truly distinct structures among the 26 global minima. Differences in geometries between elements are understood as resulting from competing structural principles. Periodic trends in structure relate to atomic properties. Cage-like features correlate with hardness, (IE-EA)/2, and the number of 90-degree bond angles correlates with $p$- and $d$-type orbital participation in localized bonds.