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

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

Journal

Annual review of analytical chemistry (Palo Alto, Calif.)
ISSN: 1936-1335
Titre abrégé: Annu Rev Anal Chem (Palo Alto Calif)
Pays: United States
ID NLM: 101508602

Informations de publication

Date de publication:
12 06 2019
Historique:
pubmed: 31 1 2019
medline: 31 1 2019
entrez: 31 1 2019
Statut: ppublish

Résumé

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.

Identifiants

DOI: 10.1146/annurev-anchem-061318-114929 PMID: 30699037
pubmed: 30699037
doi: 10.1146/annurev-anchem-061318-114929
doi:

Types de publication

Journal Article Research Support, U.S. Gov't, Non-P.H.S. Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

501-522

Auteurs

J Timoshenko (J)

Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA; email: anatoly.frenkel@stonybrook.edu.

Z Duan (Z)

Department of Chemistry and Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712, USA.
Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.

G Henkelman (G)

Department of Chemistry and Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712, USA.
Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.

R M Crooks (RM)

Department of Chemistry and Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712, USA.

A I Frenkel (AI)

Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA; email: anatoly.frenkel@stonybrook.edu.
Division of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, USA.

Classifications MeSH