Coordination motifs and large-scale structural organization in atomic clusters

Zhu Yang*, Lei-Han Tang

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

4 Citations (Scopus)
14 Downloads (Pure)

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
Number of pages5
JournalPhysical Review B
Volume79
Issue number4
DOIs
Publication statusPublished - 5 Jan 2009

Scopus Subject Areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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