Informatics, Modeling & Simulation


Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics

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We use dispersion-corrected density-functional theory (DFT) and classical molecular-dynamics (MD) to resolve the role of polyvinylpyrrolidone (PVP), a widely used structure-directing agent, in the shape-selective synthesis of {111}-faceted Au nanostructures. First by DFT, we consider [...]

Journal: TechConnect Briefs
Volume: 1, Advanced Materials: TechConnect Briefs 2015
Published: June 14, 2015
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4987-4727-1