Structure diagram of binary Lennard-Jones clusters

TL;DR

This paper explores the structural diversity of binary Lennard-Jones clusters using global optimization, providing a comprehensive database and insights into how various factors influence cluster formation.

Contribution

It presents a large-scale analysis of binary Lennard-Jones clusters and offers a publicly accessible database of minimal energy structures, highlighting structural types and formation factors.

Findings

Identification of core-shell, Janus, and vertex-minority clusters

Creation of a database with 180,000 structures

Insights into factors influencing cluster structure formation

Abstract

We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database of 180,000 minimal energy structures (http://softmattertheory.lu/clusters.html). We identify a variety of structures such as core-shell clusters, Janus clusters and clusters in which the minority species is located at the vertices of icosahedra. Such clusters can be synthesized from nanoparticles in agglomeration experiments and used as building blocks in colloidal molecules or crystals. We discuss the factors that determine the formation of clusters with specific structures.