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Issue 18, 2016
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A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

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Abstract

In this study, we present a framework for characterizing the structural and thermal properties of small nanoparticle catalysts by combining precise synthesis, extended X-ray absorption fine structure (EXAFS) spectroscopy, and density functional theory (DFT) calculations. We demonstrate the capability of this approach by characterizing the atomic structure and vibrational dynamics of Au147. With the combination of EXAFS spectroscopy and DFT, the synthesized Au147 nanoparticles are determined to have an icosahedral structure. A decrease in the Einstein temperature of the Au147 particles compared to their bulk value was observed and interpreted in terms of softer vibration modes of surface bonds.

Graphical abstract: A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

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Article information


Submitted
13 Mar 2016
Accepted
25 May 2016
First published
26 May 2016

Catal. Sci. Technol., 2016,6, 6879-6885
Article type
Paper

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

Z. Duan, Y. Li, J. Timoshenko, S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks and G. Henkelman, Catal. Sci. Technol., 2016, 6, 6879
DOI: 10.1039/C6CY00559D

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