Temperature and Composition Dependent Structural Evolution of AgPd Bimetallic Nanoparticle: Phase Diagram of (AgPd)151 Nanoparticle

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Abstract:

We study the structural evolution of a 151 atom Ag–Pd bimetallic nanoparticle with composition and temperature. The solid-to-liquid transition region was investigated using molecular dynamics simulations with an improved collision method, and the solid-state structure of the nanoparticle was explored with a combination of molecular dynamics and density functional theory. Results show that an fcc-to-icosahedron transformation occurs at high temperature in all composition range and that a composition of nanoparticles concerns the atomic distribution of the (AgPd)151 nanoparticle. As a result, we constructed a phase diagram of the (AgPd)151 nanoparticle. Our phase diagram offers guidance on the application of Ag–Pd nanoparticles.

Keywords: BIMETALLIC NANOPARTICLE; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS SIMULATION; PHASE DIAGRAM

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2011.3148

Publication date: March 1, 2011

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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