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Structure and Dynamics of Applied Nanomaterials
A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles
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.
D. Zhiyao, Y. Li, J. Timoshenko, S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman. "A combined theoretical and experimental EXAFS study of the structure and dynamics of Au 147 nanoparticles." Catalysis Science & Technology (2016). DOI: 10.1039/C6CY00559D
