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Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation

Theo Pavloudis, C. Gennetidis, J. Kioseoglou Orcid Logo, Richard Palmer Orcid Logo

Small Structures, Volume: 7, Issue: 1, Start page: e202500590

Swansea University Authors: Theo Pavloudis, Richard Palmer Orcid Logo

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DOI (Published version): 10.1002/sstr.202500590

Abstract

An understanding of nanoparticle (NP) melting is essential for both fundamental nanoscience and the design of high-temperature catalytic systems. We investigate the melting behavior of truncated octahedral gold NPs, ranging in size from 2 to 4 nm, supported on their edges, (100) or (111) facets, usi...

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Published in: Small Structures
ISSN: 2688-4062 2688-4062
Published: Wiley 2026
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URI: https://cronfa.swan.ac.uk/Record/cronfa71131
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last_indexed 2026-01-10T05:26:23Z
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spelling 2026-01-09T15:54:36.8500174 v2 71131 2025-12-11 Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation dd06e768e93bf50482735456af6f5a04 Theo Pavloudis Theo Pavloudis true false 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2025-12-11 An understanding of nanoparticle (NP) melting is essential for both fundamental nanoscience and the design of high-temperature catalytic systems. We investigate the melting behavior of truncated octahedral gold NPs, ranging in size from 2 to 4 nm, supported on their edges, (100) or (111) facets, using molecular dynamics simulations, with a machine-learning force field trained on density functional theory data. We systematically examine the effects of NP size, support interactions, and orientational dependence by applying spring-like constraints to specific facets or edges. Our results show that NP melting follows the liquid nucleation and growth model, with surface disorder preceding rapid melting at a critical temperature. Constraining the atoms to simulate contact with a support consistently raises the melting temperature, with stronger effects for smaller clusters, and for (100) facets compared with (111) facets, that is, there is an orientational effect. Importantly, the extent of the offset in melting temperature is quite independent of the interaction strength, implying that all support interactions can significantly stabilize small NPs. These findings provide a framework for more accurate predictions of nanoscale melting in practical catalytic environments. Journal Article Small Structures 7 1 e202500590 Wiley 2688-4062 2688-4062 force fields, gold, machine learning, melting, nanoclusters, nanoparticles 1 1 2026 2026-01-01 10.1002/sstr.202500590 COLLEGE NANME COLLEGE CODE Swansea University SU Library paid the OA fee (TA Institutional Deal) Computational resources were provided by the Greek Research & Technology Network (GRNET) in the “ARIS” National HPC infrastructure under the project NOUS (017012), the project DataMind (555141862428) of AWS, and the Supercomputing Wales project, which is part-funded by the European Regional Development Fund (ERDF) via Welsh Government. 2026-01-09T15:54:36.8500174 2025-12-11T12:59:23.7881118 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Theo Pavloudis 1 C. Gennetidis 2 J. Kioseoglou 0000-0002-6933-2674 3 Richard Palmer 0000-0001-8728-8083 4 71131__35955__4002ede1fc604f6b98b3663ed2dcee2c.pdf 71131.VOR.pdf 2026-01-09T15:52:33.5831531 Output 820536 application/pdf Version of Record true © 2025 The Author(s). This is an open access article under the terms of the Creative Commons Attribution License. true eng http://creativecommons.org/licenses/by/4.0/
title Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
spellingShingle Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
Theo Pavloudis
Richard Palmer
title_short Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
title_full Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
title_fullStr Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
title_full_unstemmed Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
title_sort Gold Nanoparticle Melting: Effects of Size, Support Interaction, and Orientation
author_id_str_mv dd06e768e93bf50482735456af6f5a04
6ae369618efc7424d9774377536ea519
author_id_fullname_str_mv dd06e768e93bf50482735456af6f5a04_***_Theo Pavloudis
6ae369618efc7424d9774377536ea519_***_Richard Palmer
author Theo Pavloudis
Richard Palmer
author2 Theo Pavloudis
C. Gennetidis
J. Kioseoglou
Richard Palmer
format Journal article
container_title Small Structures
container_volume 7
container_issue 1
container_start_page e202500590
publishDate 2026
institution Swansea University
issn 2688-4062
2688-4062
doi_str_mv 10.1002/sstr.202500590
publisher Wiley
college_str Faculty of Science and Engineering
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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 An understanding of nanoparticle (NP) melting is essential for both fundamental nanoscience and the design of high-temperature catalytic systems. We investigate the melting behavior of truncated octahedral gold NPs, ranging in size from 2 to 4 nm, supported on their edges, (100) or (111) facets, using molecular dynamics simulations, with a machine-learning force field trained on density functional theory data. We systematically examine the effects of NP size, support interactions, and orientational dependence by applying spring-like constraints to specific facets or edges. Our results show that NP melting follows the liquid nucleation and growth model, with surface disorder preceding rapid melting at a critical temperature. Constraining the atoms to simulate contact with a support consistently raises the melting temperature, with stronger effects for smaller clusters, and for (100) facets compared with (111) facets, that is, there is an orientational effect. Importantly, the extent of the offset in melting temperature is quite independent of the interaction strength, implying that all support interactions can significantly stabilize small NPs. These findings provide a framework for more accurate predictions of nanoscale melting in practical catalytic environments.
published_date 2026-01-01T05:34:31Z
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score 11.096068

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