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Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles

David Loffreda, Dawn M. Foster, Richard Palmer Orcid Logo, Nathalie Tarrat

The Journal of Physical Chemistry Letters, Volume: 12, Issue: 15, Pages: 3705 - 3711

Swansea University Author: Richard Palmer Orcid Logo

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DOI (Published version): 10.1021/acs.jpclett.1c00259

Abstract

Scanning transmission electron microscopy experiments indicate that face-centered cubic (FCC) is the predominant ordered structure for Ag309 ± 7 nanoclusters, synthesized in vacuum. Historically, experiments do not present a consensus on the morphology at these sizes, whereas theoretical studies fin...

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Published in: The Journal of Physical Chemistry Letters
ISSN: 1948-7185 1948-7185
Published: American Chemical Society (ACS) 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa56862
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first_indexed 2021-05-13T09:27:20Z
last_indexed 2021-05-26T03:23:27Z
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spelling 2021-05-25T17:22:46.2939017 v2 56862 2021-05-13 Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2021-05-13 MECH Scanning transmission electron microscopy experiments indicate that face-centered cubic (FCC) is the predominant ordered structure for Ag309 ± 7 nanoclusters, synthesized in vacuum. Historically, experiments do not present a consensus on the morphology at these sizes, whereas theoretical studies find the icosahedral symmetry for Ag309 and the decahedral shape for nearby sizes. We employ density functional theory calculations to rationalize these observations, considering both regular and defective Ag nanoparticles (281–321 atoms). The change of stability induced by the presence of defects, symmetry loss, and change of number of atoms is evaluated by the nanoparticle surface energy, which was measured previously. FCC and decahedral symmetries are found to be more favorable than icosahedral, consistent with our measurements of clusters protected from extended atmospheric exposure. In addition, an energy-free descriptor, surface atomic density, is proposed and qualitatively reproduces the surface energy data. Nonsymmetric and defective structures may be preferred over perfectly regular ones within a given size range. Journal Article The Journal of Physical Chemistry Letters 12 15 3705 3711 American Chemical Society (ACS) 1948-7185 1948-7185 Silver Nanoparticles, Size-Selected Clusters, Defects, STEM, DFT, Surface Energy 22 4 2021 2021-04-22 10.1021/acs.jpclett.1c00259 COLLEGE NANME Mechanical Engineering COLLEGE CODE MECH Swansea University 2021-05-25T17:22:46.2939017 2021-05-13T10:22:09.5941244 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering David Loffreda 1 Dawn M. Foster 2 Richard Palmer 0000-0001-8728-8083 3 Nathalie Tarrat 4 56862__19999__dce2ddb61d9e48829e35d9ead4808b21.pdf 56862.pdf 2021-05-25T17:21:36.3100080 Output 728951 application/pdf Accepted Manuscript true 2022-04-08T00:00:00.0000000 true eng
title Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
spellingShingle Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
Richard Palmer
title_short Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
title_full Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
title_fullStr Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
title_full_unstemmed Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
title_sort Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
author_id_str_mv 6ae369618efc7424d9774377536ea519
author_id_fullname_str_mv 6ae369618efc7424d9774377536ea519_***_Richard Palmer
author Richard Palmer
author2 David Loffreda
Dawn M. Foster
Richard Palmer
Nathalie Tarrat
format Journal article
container_title The Journal of Physical Chemistry Letters
container_volume 12
container_issue 15
container_start_page 3705
publishDate 2021
institution Swansea University
issn 1948-7185
1948-7185
doi_str_mv 10.1021/acs.jpclett.1c00259
publisher American Chemical Society (ACS)
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
active_str 0
description Scanning transmission electron microscopy experiments indicate that face-centered cubic (FCC) is the predominant ordered structure for Ag309 ± 7 nanoclusters, synthesized in vacuum. Historically, experiments do not present a consensus on the morphology at these sizes, whereas theoretical studies find the icosahedral symmetry for Ag309 and the decahedral shape for nearby sizes. We employ density functional theory calculations to rationalize these observations, considering both regular and defective Ag nanoparticles (281–321 atoms). The change of stability induced by the presence of defects, symmetry loss, and change of number of atoms is evaluated by the nanoparticle surface energy, which was measured previously. FCC and decahedral symmetries are found to be more favorable than icosahedral, consistent with our measurements of clusters protected from extended atmospheric exposure. In addition, an energy-free descriptor, surface atomic density, is proposed and qualitatively reproduces the surface energy data. Nonsymmetric and defective structures may be preferred over perfectly regular ones within a given size range.
published_date 2021-04-22T04:12:08Z
_version_ 1763753830718111744
score 11.013619

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