Gould, AL; Rossi, K; Catlow, CRA; Baletto, F; Logsdail, AJ; (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 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.

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