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

Timoshenko, J.; Shivhare, A.; Scott, R. W.; Lu, D.; Frenkel, A. I.

doi:10.1039/C6CP04030F

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

Journal Article · Thu Jun 30 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C6CP04030F· OSTI ID:1303009

Timoshenko, J. ^[1]; Shivhare, A. ^[2]; Scott, R. W. ^[2]; Lu, D. ^[3]; Frenkel, A. I. ^[1]

Yeshiva Univ., New York, NY (United States)
Univ. of Saskatchewan, Saskatoon, SK (Canada)
Brookhaven National Lab. (BNL), Upton, NY (United States)

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.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704

OSTI ID:: 1303009

Report Number(s):: BNL-112482-2016-JA; R&D Project: 16068; KC0403020

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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