Modeling of Growth Morphology of Core-Shell Nanoparticles

TL;DR

This paper models the growth of core-shell nanoparticles using kinetic Monte Carlo simulations to understand how different conditions affect shell morphology, including smooth epitaxial shells and clustered shells.

Contribution

It introduces a kinetic Monte Carlo modeling approach to study core-shell nanoparticle growth, highlighting the effects of temperature and atom supply on shell morphology.

Findings

Identified growth regimes for smooth and clustered shells.

Demonstrated the impact of temperature on shell morphology.

Provided qualitative insights into shell formation processes.

Abstract

We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which reported smooth epitaxially grown shells. Specifically, we identify growth regimes that yield such smooth shells, but also those that lead to the formation of shells made of small clusters. The developed modeling approach allows us to qualitatively study the effects of temperature and supply the shell-metal atoms on the resulting shell morphology, when grown on a pre-synthesized nanocrystal core.