2008/12/02 by Zhu Yang, Lei‐Han Tang, Lei-Han Tang
Chemistry · Materials Science · Physics and Astronomy · #Crystallography and molecular interactions #Nanocluster Synthesis and Applications #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevb.79.045402
6 pages, 7 figures
arxiv created 2008/12/02 · openalex publication_date 2009/01/06 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.