Radial distribution function in x-ray-absorption fine structure

Stern, Edward A.; Ma, Yanjun; Hanske-Petitpierre, O.; Bouldin, C. E.

doi:10.1103/physrevb.46.687

Cited by 66 publications

(38 citation statements)

References 32 publications

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“…This approach, while accurate for materials with small to moderate disorder, 5 fails in systems where the disorder is either large, or the bond length distribution is markedly non-Gaussian. 6,7 In those systems, as was previously shown, Gaussian approximation is inadequate, and EXAFS results obtained by using cumulant expansion are incorrect.…”

Section: Introductionmentioning

confidence: 88%

Effects of surface disorder on EXAFS modeling of metallic clusters

2010

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Small ͑1-5 nm͒ metal clusters may undergo significant surface relaxation under the influence of ligands, adsorbates, and substrate-induced stress. As a result, the nearest-neighbor distance between surface atoms can be reduced by up to 10% relative to those in the cluster core, enhancing the disorder in the interatomic distances. Accordingly, the pair distribution function extracted from EXAFS data under the standard assumption that the distribution function of nearest-neighbor bonds is quasi-Gaussian yields systematic errors. Here we analyze the surface disorder effects with emphasis on their impact on the accuracy of the size and shape determination of nanocatalysts.

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Section: Introductionmentioning

confidence: 88%

Effects of surface disorder on EXAFS modeling of metallic clusters

2010

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“…. However, the lowest k data is inherently missing in EXAFS 46 . This creates a particular problem for cumulant expansion analysis of heavier metal nanoparticles such as the Pt series in this work, where the quality of structural information increases with useable k range.…”

Section: Equationmentioning

confidence: 99%

Fitting EXAFS data using molecular dynamics outputs and a histogram approach

et al. 2012

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“…This technique is implemented in the EDARDF code, which relies on a hybrid regularization-least-squares-fitting algorithm 33 to search for a positive-defined and smooth G͑R͒ such that the best agreement between the simulated and experimental EXAFS is achieved. [37][38][39] There are also other procedures that one could rely on to determine G͑R͒, such as the regularization technique, 40 the splice method, 41 the Monte Carlo method, 42 and the reverse Monte Carlo technique. 43 The advantage of relying on Eq.…”

Section: ͑3͒mentioning

confidence: 99%

X-ray absorption spectroscopy of strongly disordered glasses: Local structure around Ag ions ing−Ag2O∙nB2O3

et al. 2006

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The local structure around Ag ions in silver borate glasses g-Ag 2 O·nB 2 O 3 ͑n =2,4͒ was studied by x-ray absorption spectroscopy at the Ag K edge for temperatures from 77 to 450 K. Extended x-ray absorption fine structure ͑EXAFS͒ analysis based on cumulant expansion or multishell Gaussian model fails for these systems. Therefore, the radial distribution functions ͑RDFs͒ around Ag ions were reconstructed using a method based on the direct inversion of the EXAFS expression. The RDFs consist of about eight atoms ͑oxygens and borons͒, exhibit a relatively weak temperature dependence, and indicate the presence of strong static disorder. Two main components can be identified in RDFs, located at about 2.3-2.4 Å and 2.5-3.4 Å, respectively. The chemical types of atoms contributing to the RDF were determined via a simulation of configurationally averaged x-ray absorption near-edge structure ͑XANES͒ and EXAFS signals. The immediate neighborhood of Ag contains mostly oxygens while borons dominate at larger distances. The combination of EXAFS and XANES techniques allowed us to determine a more complete structural model than would be possible by relying solely on either EXAFS or XANES alone.

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Radial distribution function in x-ray-absorption fine structure

Cited by 66 publications

References 32 publications

Effects of surface disorder on EXAFS modeling of metallic clusters

Effects of surface disorder on EXAFS modeling of metallic clusters

Fitting EXAFS data using molecular dynamics outputs and a histogram approach

X-ray absorption spectroscopy of strongly disordered glasses: Local structure around Ag ions ing−Ag2O∙nB2O3

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