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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

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
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa56862
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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 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.
Keywords: Silver Nanoparticles, Size-Selected Clusters, Defects, STEM, DFT, Surface Energy
College: College of Engineering
Issue: 15
Start Page: 3705
End Page: 3711