Issue 17, 2016

Modeling the atomistic growth behavior of gold nanoparticles in solution


The properties of gold nanoparticles strongly depend on their three-dimensional atomic structure, leading to an increased emphasis on controlling and predicting nanoparticle structural evolution during the synthesis process. In order to provide this atomistic-level insight and establish a link to the experimentally-observed growth behavior, a kinetic Monte Carlo simulation (KMC) approach is developed for capturing Au nanoparticle growth characteristics. The advantage of this approach is that, compared to traditional molecular dynamics simulations, the atomistic nanoparticle structural evolution can be tracked on time scales that approach the actual experiments. This has enabled several different comparisons against experimental benchmarks, and it has helped transition the KMC simulations from a hypothetical toy model into a more experimentally-relevant test-bed. The model is initially parameterized by performing a series of automated comparisons of Au nanoparticle growth curves versus the experimental observations, and then the refined model allows for detailed structural analysis of the nanoparticle growth behavior. Although the Au nanoparticles are roughly spherical, the maximum/minimum dimensions deviate from the average by approximately 12.5%, which is consistent with the corresponding experiments. Also, a surface texture analysis highlights the changes in the surface structure as a function of time. While the nanoparticles show similar surface structures throughout the growth process, there can be some significant differences during the initial growth at different synthesis conditions.

Graphical abstract: Modeling the atomistic growth behavior of gold nanoparticles in solution

Article information

Article type
04 Mar 2016
13 Apr 2016
First published
14 Apr 2016
This article is Open Access
Creative Commons BY license

Nanoscale, 2016,8, 9354-9365

Modeling the atomistic growth behavior of gold nanoparticles in solution

C. H. Turner, Y. Lei and Y. Bao, Nanoscale, 2016, 8, 9354 DOI: 10.1039/C6NR01881E

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