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

Journal Article · 30 January 2019 · Annual Review of Analytical Chemistry

DOI: https://doi.org/10.1146/annurev-anchem-061318-114929 · OSTI ID:1617137

Timoshenko, J. ^[1]; Duan, Z. ^[2]; Henkelman, G. ^[2]; Crooks, R. M.  ^[2]; Frenkel, A. I. ^[3]

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1. Stony Brook Univ., NY (United States); The University of Texas
2. Univ. of Texas, Austin, TX (United States)
3. Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

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. Here, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

• Research Organization: Univ. of Texas, Austin, TX (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Robert A. Welch Foundation
• Grant/Contract Number: SC0010576
• OSTI ID: 1617137
• Journal Information: Annual Review of Analytical Chemistry, Journal Name: Annual Review of Analytical Chemistry Journal Issue: 1 Vol. 12; ISSN 1936-1327
• Publisher: Annual ReviewsCopyright Statement
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
EXAFS
density functional theory
molecular dynamics
nanoparticles
reverse Monte Carlo
structure
x-ray absorption spectroscopy