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Title: Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure

Abstract

We adopted ab-initio X-ray Absorption Near Edge Structure (XANES) modelling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modelling, where the candidate structures are known, and the inverse modelling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by following the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.

Authors:
 [1];  [2];  [2];  [3];  [1]
  1. Yeshiva Univ., New York, NY (United States)
  2. Univ. of Saskatchewan, Saskatoon, SK (Canada)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1303009
Report Number(s):
BNL-112482-2016-JA
Journal ID: ISSN 1463-9076; R&D Project: 16068; KC0403020
Grant/Contract Number:  
SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., and Frenkel, A. I. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure. United States: N. p., 2016. Web. doi:10.1039/C6CP04030F.
Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., & Frenkel, A. I. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure. United States. doi:10.1039/C6CP04030F.
Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., and Frenkel, A. I. Thu . "Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure". United States. doi:10.1039/C6CP04030F. https://www.osti.gov/servlets/purl/1303009.
@article{osti_1303009,
title = {Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure},
author = {Timoshenko, J. and Shivhare, A. and Scott, R. W. and Lu, D. and Frenkel, A. I.},
abstractNote = {We adopted ab-initio X-ray Absorption Near Edge Structure (XANES) modelling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modelling, where the candidate structures are known, and the inverse modelling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by following the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.},
doi = {10.1039/C6CP04030F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = 18,
place = {United States},
year = {2016},
month = {6}
}

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Cited by: 5 works
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