Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

J. Timoshenko; Z. Duan; G. Henkelman; R. M. Crooks; A. I. Frenkel

doi:10.1146/annurev-anchem-061318-114929

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

J. Timoshenko
, Z. Duan
, G. Henkelman
, R. M. Crooks
, A. I. Frenkel

Materials Science and Engineering

Stony Brook University
University of Texas at Austin

Research output: Contribution to journal › Review article › peer-review

37 Scopus citations

Abstract

Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal-metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

Original language	English
Pages (from-to)	501-522
Number of pages	22
Journal	Annual Review of Analytical Chemistry
Volume	12
DOIs	https://doi.org/10.1146/annurev-anchem-061318-114929
State	Published - Jun 12 2019

Keywords

density functional theory
EXAFS
molecular dynamics
nanoparticles
reverse Monte Carlo
structure
X-ray absorption spectroscopy

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10.1146/annurev-anchem-061318-114929

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title = "Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations",

abstract = "Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal-metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.",

keywords = "density functional theory, EXAFS, molecular dynamics, nanoparticles, reverse Monte Carlo, structure, X-ray absorption spectroscopy",

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T1 - Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

AU - Timoshenko, J.

AU - Duan, Z.

AU - Henkelman, G.

AU - Crooks, R. M.

AU - Frenkel, A. I.

PY - 2019/6/12

Y1 - 2019/6/12

N2 - Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal-metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

AB - Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal-metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

KW - density functional theory

KW - EXAFS

KW - molecular dynamics

KW - nanoparticles

KW - reverse Monte Carlo

KW - structure

KW - X-ray absorption spectroscopy

UR - https://www.scopus.com/pages/publications/85067281938

U2 - 10.1146/annurev-anchem-061318-114929

DO - 10.1146/annurev-anchem-061318-114929

M3 - Review article

C2 - 30699037

AN - SCOPUS:85067281938

SN - 1936-1327

VL - 12

SP - 501

EP - 522

JO - Annual Review of Analytical Chemistry

JF - Annual Review of Analytical Chemistry

ER -

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations

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Keywords

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