Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design

Anna L. Gould, Kevin Rossi, C. Richard A Catlow, Francesca Baletto*, Andrew J. Logsdail

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)
159 Downloads (Pure)


We present a study of the transitional pathways between high-symmetry 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 low-symmetry 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.

Original languageEnglish
Pages (from-to)4414-4419
Number of pages6
JournalJournal of physical chemistry letters
Issue number21
Publication statusPublished - 3 Nov 2016


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