Issue 16, 2024

Exceptional stability of ultrasmall cubic copper metal nanoclusters – a molecular dynamics study

Abstract

The fabrication of shape-selective coinage metal nanoclusters (MNCs) has promising applications due to their exceptional physical and chemical molecule-like properties. However, the stability of the specific geometry of the nanoclusters, such as their cubic shapes, is unclear and has been unraveled by assessing the nanoclusters' interactions with different environments. In this work, we investigate the morphological stability of cubic structured, coinage metal nanoclusters of varying sizes ranging from 14 to 1099 atoms. The impact of solvent environments like water and the presence of ionic liquids (IL) on the stabilization of the MNCs were assessed using molecular dynamics (MD) simulations. In general, smaller MNCs composed of less than 256 atoms encountered structural distortion easily compared to the larger ones, which preserved their cubic morphology with minimal surface aberrations in water. However, in the presence of 4M 1-butyl-1,1,1-trimethyl ammonium methane sulfonate [N1114][C1SO3] IL solution, the overall cubic shape of the MNCs was successfully preserved. Strikingly, it is observed that in contrast to the noble MNCs like Au and Ag, the cubic morphology for Cu MNCs with sizes less than 256 atoms exhibited significant stability even in the absence of IL.

Graphical abstract: Exceptional stability of ultrasmall cubic copper metal nanoclusters – a molecular dynamics study

Supplementary files

Article information

Article type
Paper
Submitted
20 oct. 2023
Accepted
26 févr. 2024
First published
03 avr. 2024
This article is Open Access
Creative Commons BY license

J. Mater. Chem. B, 2024,12, 3908-3916

Exceptional stability of ultrasmall cubic copper metal nanoclusters – a molecular dynamics study

N. E. Chathoth, H. K. S, M. Krishna and P. Anjukandi, J. Mater. Chem. B, 2024, 12, 3908 DOI: 10.1039/D3TB02474A

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