Mapping the magic numbers in binary Lennard-Jones clusters

TL;DR

This paper identifies stable structures in binary Lennard-Jones clusters up to 100 atoms, revealing how size differences among atoms stabilize complex polytetrahedral formations.

Contribution

It introduces a global optimization method to find the most stable binary Lennard-Jones cluster structures across various parameters, highlighting the stabilizing effect of atomic size disparity.

Findings

Stable polytetrahedral structures are stabilized by size differences.

Identification of specific stable configurations up to 100 atoms.

Enhanced understanding of structural motifs in binary clusters.

Abstract

Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different size leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.