Icosahedral to double-icosahedral shape transition of copper clusters

Minglong Jiang, Qun Zeng, Tingting Zhang, Mingli Yang, Koblar Alan Jackson

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The lowest-energy isomers of Cu N clusters for N 20-30 are identified using an unbiased search algorithm and density functional theory calculations. The low-energy structures over this size range are dominated by those based on a 13-atom icosahedral (I h) core and a 19-atom double icosahedron (DI h) core. A transition in the ground-state isomers from I h-based to DI h-based structures is predicted overt N 21-23. We discuss this transition in the broader context of the growth pattern for Cu N over N 2-30 that features regions of gradual evolution in which atoms successively add to the cluster surface, separated by sudden changes to a different structural organization and more compact shape. These transitions result from a competition between interatomic bonding energy and surface energy. The implications of this growth pattern for the further evolution of copper from microstructure to bulk are discussed.

Original languageEnglish
Article number104501
JournalJournal of Chemical Physics
Issue number10
StatePublished - Mar 14 2012


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