# Alloy, Janus and core-shell nanoparticles: Numerical modeling of their nucleation and growth in physical synthesis

## TL;DR

This paper presents a simple Lennard-Jones based model to simulate the nucleation and growth of alloy, Janus, and core-shell nanoparticles, revealing how synthesis parameters influence their structure and properties.

## Contribution

It introduces a straightforward modeling approach to understand formation mechanisms and control structural features of complex nanoparticles during physical synthesis.

## Key findings

- Growth mechanisms differ qualitatively among alloy, Janus, and core-shell nanoparticles.
- Quenching rate can be used to tune nanoparticle size, shape, and crystallinity.
- The model accurately reproduces experimental formation behaviors of complex nanoclusters.

## Abstract

While alloy, core-shell and Janus binary nanoclusters are found in more and more technological applications, their formation mechanisms are still poorly understood, especially during synthesis methods involving physical approaches. In this work, we employ a very simple model of such complex systems using Lennard-Jones interactions and inert gas quenching. After demonstrating the ability of the model to well reproduce the formation of alloy, core-shell or Janus nanoparticles, we studied their temporal evolution from the gas via droplets to nanocrystalline particles. In particular, we showed that the growth mechanisms exhibit qualitative differences between these three chemical orderings. Then, we determined how the quenching rate can be used to finely tune structural characteristics of the final nanoparticles, including size, shape and crystallinity.