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Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption

MICHAEL SHORT, Alexey V. Verkhovtsev Orcid Logo, Theo Pavloudis, Richard Palmer Orcid Logo, Andrey V. Solov’yov

Physical Chemistry Chemical Physics, Volume: 27, Issue: 41, Pages: 22054 - 22063

Swansea University Authors: MICHAEL SHORT, Theo Pavloudis, Richard Palmer Orcid Logo

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DOI (Published version): 10.1039/d5cp02394g

Abstract

We investigate the thermal stability and melting of a monolayer-protected Au25Cys18 cluster using classical reactive molecular dynamics simulations. While the enhanced thermal stability of thiol ligand-protected gold clusters compared to corresponding unprotected gold clusters is well known, the mec...

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Published in: Physical Chemistry Chemical Physics
ISSN: 1463-9076 1463-9084
Published: Royal Society of Chemistry (RSC) 2025
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa70801
Abstract: We investigate the thermal stability and melting of a monolayer-protected Au25Cys18 cluster using classical reactive molecular dynamics simulations. While the enhanced thermal stability of thiol ligand-protected gold clusters compared to corresponding unprotected gold clusters is well known, the mechanism of melting of the protected clusters has not yet been studied in detail. Our results demonstrate that the covalent bonding of the thiol ligands in a Au25Cys18 cluster stabilises the gold core against thermally induced isomerisation and melting. The Au25Cys18 cluster undergoes a melting phase transition at temperatures of B580–760 K, which exceeds by approximately 400 K the melting temperature of a bare Au25 cluster. The loss of thermal stability of the ligand-protected cluster occurs through an interplay of the metal core melting and the cascade evaporation of cysteine (Cys) ligands on the nanosecond timescale. The simulation results are validated by comparison with the results of ab initio calculations and relevant experimental data.
College: Faculty of Science and Engineering
Funders: This work has been supported by the RADON project (GA 872494) within the H2020-MSCA-RISE-2019 call and the COST Action CA20129 MultIChem supported by COST (European Cooperation in Science and Technology). The possibility of performing computer simulations at the Goethe-HLR cluster of the Frankfurt Center for Scientific Computing is gratefully acknowledged.
Issue: 41
Start Page: 22054
End Page: 22063

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