Controlling structural transitions in AuAg nanoparticles through precise compositional design

Gould, Anna L., Rossi, Kevin, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Baletto, Francesca and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7 (21) , pp. 4414-4419. 10.1021/acs.jpclett.6b02181

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Abstract

We present a study of the transitional pathways between highsymmetry structural motifs for AgAu nanoparticles, with a specific focus on controlling the energetic barriers through chemical design. We show that the barriers can be altered by careful control of the elemental composition and chemical arrangement, with core@shell and vertex-decorated arrangements being specifically influential on the barrier heights. We also highlight the complexity of the potential and free energy landscapes for systems where there are low-symmetry geometric motifs that are energetically competitive to the high-symmetry arrangements. In particular, we highlight that some core@shell arrangements preferentially transition through multistep restructuring of lowsymmetry truncated octahedra and rosette-icosahedra, instead of via the more straightforward square-diamond transformations, due to lower energy barriers and competitive energetic minima. Our results have promising implications for the continuing efforts in bespoke nanoparticle design for catalytic and plasmonic applications.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry Cardiff Catalysis Institute (CCI)
Subjects:	Q Science > QD Chemistry
Publisher:	American Chemical Society
ISSN:	1948-7185
Date of First Compliant Deposit:	11 November 2016
Date of Acceptance:	19 October 2016
Last Modified:	05 May 2023 02:18
URI:	https://orca.cardiff.ac.uk/id/eprint/95675

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