Coordination motifs and large-scale structural organization in atomic clusters

Details Coordination motifs and large-scale structural organization in atomic clusters Coordination motifs and large-scale structural organization in atomic clusters

2008-12-02

arxiv.org/abs/0812.0502v1

Physics

Condensed Matter

Materials Science

6 pages, 7 figures

Scientific paper

10.1103/PhysRevB.79.045402

The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract coordination motifs from sample atomic configurations. The method is based on a clustering analysis of multipole moments for atoms in the first coodination shell. Its power to capture large-scale structural properties is demonstrated by scanning through the ground state of the Lennard-Jones and C$_{60}$ clusters collected at the Cambridge Cluster Database.

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