Coordination motifs and large-scale structural organization in atomic clusters

Zhu YANG*, Lei Han TANG

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

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 coordination shell. Its power to capture large-scale structural properties is demonstrated by scanning through the ground state of the Lennard-Jones and C60 clusters collected at the Cambridge cluster database.

Original languageEnglish
Article number045402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number4
DOIs
Publication statusPublished - 5 Jan 2009

Scopus Subject Areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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