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Atomistic modelling of electron beam induced structural transformations in deposited metal clusters

IOANNIS BOUNAS, Alexey V. Verkhovtsev Orcid Logo, Theo Pavloudis, Gennady B. Sushko, Joseph Kioseoglou Orcid Logo, Richard Palmer Orcid Logo, Andrey V. Solov'yov

Nanoscale, Volume: 17, Issue: 10, Pages: 5895 - 5906

Swansea University Authors: IOANNIS BOUNAS, Theo Pavloudis, Richard Palmer Orcid Logo

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DOI (Published version): 10.1039/d4nr04448g

Abstract

Structural transformations in gold clusters deposited on a graphite substrate induced by the focused electron beam of a scanning transmission electron microscope are investigated using the classical molecular dynamics (MD) approach. The particular case study concerns Au309 clusters softly deposited...

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Published in: Nanoscale
ISSN: 2040-3364 2040-3372
Published: Royal Society of Chemistry (RSC) 2025
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URI: https://cronfa.swan.ac.uk/Record/cronfa68967
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The particular case study concerns Au309 clusters softly deposited on few-layer graphite and exposed to a 300 keV electron beam. Two mechanisms of energy transfer to the cluster during the irradiation are considered: (i) through the relaxation of collective electronic excitations and (ii) through the momentum transfer by the energetic primary electrons. A relativistic MD approach implemented in the MBN Explorer software package is used to simulate the collisions of energetic primary electrons with cluster atoms and to evaluate the amount of energy transferred to the cluster for different collision geometries. Characteristic times for the occurrence of these energy deposition events are estimated for realistic experimental irradiation conditions. The MD simulations of the cluster dynamics after irradiation show that the cluster temperature decreases rapidly during the first few tens of picoseconds, and the cluster cools down to a temperature close to its initial temperature within several hundred picoseconds. This time period is comparable to the characteristic time between two successive energy transfer events induced by plasmon excitations in the deposited cluster. 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spelling 2025-03-11T15:23:55.2023344 v2 68967 2025-02-26 Atomistic modelling of electron beam induced structural transformations in deposited metal clusters aeca457b8bf3931b8d97c45d4333b77f IOANNIS BOUNAS IOANNIS BOUNAS true false dd06e768e93bf50482735456af6f5a04 Theo Pavloudis Theo Pavloudis true false 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2025-02-26 Structural transformations in gold clusters deposited on a graphite substrate induced by the focused electron beam of a scanning transmission electron microscope are investigated using the classical molecular dynamics (MD) approach. The particular case study concerns Au309 clusters softly deposited on few-layer graphite and exposed to a 300 keV electron beam. Two mechanisms of energy transfer to the cluster during the irradiation are considered: (i) through the relaxation of collective electronic excitations and (ii) through the momentum transfer by the energetic primary electrons. A relativistic MD approach implemented in the MBN Explorer software package is used to simulate the collisions of energetic primary electrons with cluster atoms and to evaluate the amount of energy transferred to the cluster for different collision geometries. Characteristic times for the occurrence of these energy deposition events are estimated for realistic experimental irradiation conditions. The MD simulations of the cluster dynamics after irradiation show that the cluster temperature decreases rapidly during the first few tens of picoseconds, and the cluster cools down to a temperature close to its initial temperature within several hundred picoseconds. This time period is comparable to the characteristic time between two successive energy transfer events induced by plasmon excitations in the deposited cluster. A large number of successive energy transfer events (on the order of ∼103–104) during irradiation can cumulatively lead to substantial heating of the deposited cluster and induce its structural transformations. Journal Article Nanoscale 17 10 5895 5906 Royal Society of Chemistry (RSC) 2040-3364 2040-3372 4 2 2025 2025-02-04 10.1039/d4nr04448g 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). 2025-03-11T15:23:55.2023344 2025-02-26T10:30:47.4167431 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering IOANNIS BOUNAS 1 Alexey V. Verkhovtsev 0000-0003-1561-9554 2 Theo Pavloudis 3 Gennady B. Sushko 4 Joseph Kioseoglou 0000-0002-6933-2674 5 Richard Palmer 0000-0001-8728-8083 6 Andrey V. Solov'yov 7 68967__33680__cb3051c7e6a84c29bf4ba7760ac69758.pdf 68967.VOR.pdf 2025-02-26T10:44:00.0300160 Output 1560460 application/pdf Version of Record true © The Royal Society of Chemistry 2025. This Open Access Article is licensed under a Creative Commons Attribution-Non Commercial 3.0 Unported Licence (CC BY-NC). true eng http://creativecommons.org/licenses/by-nc/3.0/
title Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
spellingShingle Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
IOANNIS BOUNAS
Theo Pavloudis
Richard Palmer
title_short Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
title_full Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
title_fullStr Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
title_full_unstemmed Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
title_sort Atomistic modelling of electron beam induced structural transformations in deposited metal clusters
author_id_str_mv aeca457b8bf3931b8d97c45d4333b77f
dd06e768e93bf50482735456af6f5a04
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author_id_fullname_str_mv aeca457b8bf3931b8d97c45d4333b77f_***_IOANNIS BOUNAS
dd06e768e93bf50482735456af6f5a04_***_Theo Pavloudis
6ae369618efc7424d9774377536ea519_***_Richard Palmer
author IOANNIS BOUNAS
Theo Pavloudis
Richard Palmer
author2 IOANNIS BOUNAS
Alexey V. Verkhovtsev
Theo Pavloudis
Gennady B. Sushko
Joseph Kioseoglou
Richard Palmer
Andrey V. Solov'yov
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container_title Nanoscale
container_volume 17
container_issue 10
container_start_page 5895
publishDate 2025
institution Swansea University
issn 2040-3364
2040-3372
doi_str_mv 10.1039/d4nr04448g
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
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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
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description Structural transformations in gold clusters deposited on a graphite substrate induced by the focused electron beam of a scanning transmission electron microscope are investigated using the classical molecular dynamics (MD) approach. The particular case study concerns Au309 clusters softly deposited on few-layer graphite and exposed to a 300 keV electron beam. Two mechanisms of energy transfer to the cluster during the irradiation are considered: (i) through the relaxation of collective electronic excitations and (ii) through the momentum transfer by the energetic primary electrons. A relativistic MD approach implemented in the MBN Explorer software package is used to simulate the collisions of energetic primary electrons with cluster atoms and to evaluate the amount of energy transferred to the cluster for different collision geometries. Characteristic times for the occurrence of these energy deposition events are estimated for realistic experimental irradiation conditions. The MD simulations of the cluster dynamics after irradiation show that the cluster temperature decreases rapidly during the first few tens of picoseconds, and the cluster cools down to a temperature close to its initial temperature within several hundred picoseconds. This time period is comparable to the characteristic time between two successive energy transfer events induced by plasmon excitations in the deposited cluster. A large number of successive energy transfer events (on the order of ∼103–104) during irradiation can cumulatively lead to substantial heating of the deposited cluster and induce its structural transformations.
published_date 2025-02-04T05:38:12Z
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