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

Zhiyao Duan; Yuanyuan Li; Janis Timoshenko; Samuel T. Chill; Rachel M. Anderson; David F. Yancey; Anatoly I. Frenkel; Richard M. Crooks; Graeme Henkelman

doi:10.1039/c6cy00559d

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

Zhiyao Duan
, Yuanyuan Li
, Janis Timoshenko
, Samuel T. Chill
, Rachel M. Anderson
, David F. Yancey
, Anatoly I. Frenkel
, Richard M. Crooks
, Graeme Henkelman

Materials Science and Engineering

University of Texas at Austin
Yeshiva University

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

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.

Original language	English
Pages (from-to)	6879-6885
Number of pages	7
Journal	Catalysis Science and Technology
Volume	6
Issue number	18
DOIs	https://doi.org/10.1039/c6cy00559d
State	Published - 2016

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title = "A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles",

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.",

author = "Zhiyao Duan and Yuanyuan Li and Janis Timoshenko and Chill, \{Samuel T.\} and Anderson, \{Rachel M.\} and Yancey, \{David F.\} and Frenkel, \{Anatoly I.\} and Crooks, \{Richard M.\} and Graeme Henkelman",

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year = "2016",

doi = "10.1039/c6cy00559d",

language = "English",

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T1 - A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

AU - Duan, Zhiyao

AU - Li, Yuanyuan

AU - Timoshenko, Janis

AU - Chill, Samuel T.

AU - Anderson, Rachel M.

AU - Yancey, David F.

AU - Frenkel, Anatoly I.

AU - Crooks, Richard M.

AU - Henkelman, Graeme

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84987678231

U2 - 10.1039/c6cy00559d

DO - 10.1039/c6cy00559d

M3 - Article

AN - SCOPUS:84987678231

SN - 2044-4753

VL - 6

SP - 6879

EP - 6885

JO - Catalysis Science and Technology

JF - Catalysis Science and Technology

IS - 18

ER -

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

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