Environment-dependent Shape of Gold Nanoparticles

Details Environment-dependent Shape of Gold Nanoparticles Environment-dependent Shape of Gold Nanoparticles

2011-11-20

arxiv.org/abs/1111.4667v1

Physics

Condensed Matter

Materials Science

Scientific paper

We present a computational study for the equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on Density-Functional Theory (DFT) to Wulff construction, we predict equilibrium shapes that are in good agreement with experimental observations. We discuss the effect of the chemical environment on the equilibrium shape. As an example, we calculate adsorption of CO on several different Au(hkl) and use the results to explain the experimentally observed shape change of Au nanoparticles.

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