Issue 23, 2024

Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics

Abstract

We performed parallel-tempering molecular dynamics simulations to predict the temperature- and size-dependent equilibrium shapes of a series of Cu nanocrystals in the 100- to 200-atom size range. Our study indicates that temperature-dependent, solid–solid shape transitions occur frequently for Cu nanocrystals in this size range. Complementary calculations with electronic density functional theory indicate that vibrational entropy favors nanocrystals with a shape intermediate between a decahedron and an icosahedron. Overall, we find that entropy plays a significant role in determining the shapes Cu nanocrystals, so studies aimed at determining minimum-energy shapes may fail to correctly predict shapes observed at experimental temperatures. We also observe significant shape changes with nanocrystal size – sometimes with changes in a single atom. The information from this study could be useful in efforts to devise processing routes to achieve selective nanocrystal shapes.

Graphical abstract: Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics

Supplementary files

Article information

Article type
Paper
Submitted
21 Jan 2024
Accepted
13 Mar 2024
First published
18 Mar 2024
This article is Open Access
Creative Commons BY-NC license

Nanoscale, 2024,16, 11146-11155

Size and temperature dependent shapes of copper nanocrystals using parallel tempering molecular dynamics

H. Zhang, M. A. Khan, T. Yan and K. A. Fichthorn, Nanoscale, 2024, 16, 11146 DOI: 10.1039/D4NR00317A

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