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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
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URI: https://cronfa.swan.ac.uk/Record/cronfa70801
first_indexed 2025-10-31T11:23:00Z
last_indexed 2025-11-08T06:17:07Z
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spelling 2025-11-07T08:51:09.2547555 v2 70801 2025-10-31 Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption 144953d0efe1ba20d20176395e4642b6 MICHAEL SHORT MICHAEL SHORT true false dd06e768e93bf50482735456af6f5a04 Theo Pavloudis Theo Pavloudis true false 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2025-10-31 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. Journal Article Physical Chemistry Chemical Physics 27 41 22054 22063 Royal Society of Chemistry (RSC) 1463-9076 1463-9084 7 11 2025 2025-11-07 10.1039/d5cp02394g COLLEGE NANME COLLEGE CODE Swansea University SU Library paid the OA fee (TA Institutional Deal) 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. 2025-11-07T08:51:09.2547555 2025-10-31T11:12:54.2673327 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering MICHAEL SHORT 1 Alexey V. Verkhovtsev 0000-0003-1561-9554 2 Theo Pavloudis 3 Richard Palmer 0000-0001-8728-8083 4 Andrey V. Solov’yov 5 70801__35517__4939e3b2f9a24423a3ed6a783c779e7e.pdf 70801.VOR.pdf 2025-10-31T11:22:00.9426693 Output 1551125 application/pdf Version of Record true This Open Access Article is licensed under a Creative Commons Attribution-Non Commercial 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by-nc/3.0/
title Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
spellingShingle Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
MICHAEL SHORT
Theo Pavloudis
Richard Palmer
title_short Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
title_full Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
title_fullStr Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
title_full_unstemmed Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
title_sort Thermal stability of L-cysteine-protected Au25 clusters: interplay between melting and ligand desorption
author_id_str_mv 144953d0efe1ba20d20176395e4642b6
dd06e768e93bf50482735456af6f5a04
6ae369618efc7424d9774377536ea519
author_id_fullname_str_mv 144953d0efe1ba20d20176395e4642b6_***_MICHAEL SHORT
dd06e768e93bf50482735456af6f5a04_***_Theo Pavloudis
6ae369618efc7424d9774377536ea519_***_Richard Palmer
author MICHAEL SHORT
Theo Pavloudis
Richard Palmer
author2 MICHAEL SHORT
Alexey V. Verkhovtsev
Theo Pavloudis
Richard Palmer
Andrey V. Solov’yov
format Journal article
container_title Physical Chemistry Chemical Physics
container_volume 27
container_issue 41
container_start_page 22054
publishDate 2025
institution Swansea University
issn 1463-9076
1463-9084
doi_str_mv 10.1039/d5cp02394g
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
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description 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.
published_date 2025-11-07T05:31:44Z
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