Coordination motifs and large-scale structural organization in atomic clusters

TL;DR

This paper introduces a computational method to analyze atomic cluster structures by identifying coordination motifs, revealing insights into large-scale organization in nanoclusters like Lennard-Jones and C60.

Contribution

A novel clustering-based scheme for extracting coordination motifs from atomic configurations, aiding the understanding of nanocluster structural organization.

Findings

Effective in capturing large-scale structural properties

Successfully applied to Lennard-Jones and C60 clusters

Provides a new tool for analyzing noncrystalline nanostructures

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 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.