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 C60 clusters collected at the Cambridge Cluster Database.
@article{arxiv.0812.0502,
title = {Coordination motifs and large-scale structural organization in atomic clusters},
author = {Zhu Yang and Lei-Han Tang},
journal= {arXiv preprint arXiv:0812.0502},
year = {2009}
}