title: Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design.
abstract: 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.
authors: University College London , Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom.|The U.K. Catalysis Hub , Research Complex at Harwell, Rutherford Appleton Laboratory, Oxfordshire OX11 0FA, United Kingdom.
authors: Anna L
authors: AL
authors: Gould
authors: Physics Department, King's College London , London WC2R 2LS, United Kingdom.
authors: Kevin
authors: K
authors: Rossi
authors: University College London , Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom.|The U.K. Catalysis Hub , Research Complex at Harwell, Rutherford Appleton Laboratory, Oxfordshire OX11 0FA, United Kingdom.|Cardiff Catalysis Institute, School of Chemistry, Cardiff University , Cardiff CF10 3AT, United Kingdom.
authors: C Richard A
authors: CR
authors: Catlow
authors: Physics Department, King's College London , London WC2R 2LS, United Kingdom.
authors: Francesca
authors: F
authors: Baletto
authors: University College London , Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom.|Cardiff Catalysis Institute, School of Chemistry, Cardiff University , Cardiff CF10 3AT, United Kingdom.
authors: Andrew J
authors: AJ
authors: Logsdail