Ab Initio XAFS and XANES Standards

1993 ◽  
Vol 307 ◽  
Author(s):  
J. J. Rehr ◽  
S. I. Zabinsky ◽  
R. C. Albers
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Multiple Scattering ◽  
State Of The Art ◽  
Experimental Measurements ◽  
Edge Structure ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Absorption ◽  
Better Than

ABSTRACTAb initio x-ray-absorption fine structure (XAFS) and x-ray-absorption near edge structure (XANES) standards are developed for molecules and solids. These standard XAFS spectra are obtained from ab initio XAFS calculations, using an automated code, FEFF, which we have extended to include multiple-scattering (MS) and XANES calculations. Our treatment is based on state-of-the-art curved-wave MS theory. Sample results are presented and compared with experiment. We find that these theoretical standards are comparable with experimental measurements, yielding distance determinations better than 0.02 Å and coordination numbers better than 20%. Our approach also gives a new MS interpretation of the σ* shape-resonances in XANES.

Extended X-ray absorption fine structure and multiple-scattering simulation of nickel dithiolene complexes Ni[S2C2(CF3)2]2n(n= −2, −1, 0) and an olefin adduct Ni[S2C2(CF3)2]2(1-hexene)

2015 ◽  
Vol 22 (1) ◽  
pp. 124-129 ◽  
Author(s):  
Weiwei Gu ◽  
Hongxin Wang ◽  
Kun Wang
Keyword(s):  
Fine Structure ◽  
Multiple Scattering ◽  
Edge Structure ◽  
X Ray ◽  
Absorption Fine ◽  
Square Planar ◽  
Square Planar Complexes ◽  
Uv Visible ◽  
Edge Features ◽  
X Ray Absorption

A series of Ni dithiolene complexes Ni[S2C2(CF3)]2n(n= −2, −1, 0) (1,2,3) and a 1-hexene adduct Ni[S2C2(CF3)2]2(C6H12) (4) have been examined by NiK-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine-structure (EXAFS) spectroscopies. Ni XANES for1–3reveals clear pre-edge features and approximately +0.7 eV shift in the NiK-edge position for `one-electron' oxidation. EXAFS simulation shows that the Ni—S bond distances for1,2and3(2.11–2.16 Å) are within the typical values for square planar complexes and decrease by ∼0.022 Å for each `one-electron' oxidation. The changes in NiK-edge energy positions and Ni—S distances are consistent with the `non-innocent' character of the dithiolene ligand. The Ni—C interactions at ∼3.0 Å are analyzed and the multiple-scattering parameters are also determined, leading to a better simulation for the overall EXAFS spectra. The 1-hexene adduct4presents no pre-edge feature, and its NiK-edge position shifts by −0.8 eV in comparison with its starting dithiolene complex3. Consistently, EXAFS also showed that the Ni—S distances in4elongate by ∼0.046 Å in comparison with3. The evidence confirms that the neutral complex is `reduced' upon addition of olefin, presumably by olefin donating the π-electron density to the LUMO of3as suggested by UV/visible spectroscopy in the literature.

Multiple-scattering approach to near-edge X-ray absorption fine structure of CO/NiO(100) and NO/NiO(100)

2000 ◽  
Vol 2 (16) ◽  
pp. 3571-3575 ◽  
Author(s):  
F. Zhuang ◽  
J. C. Tang ◽  
J. P. He ◽  
L. Wang
Keyword(s):  
Fine Structure ◽  
Multiple Scattering ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

X-Ray Absorption Spectroscopic Studies of Catalytic Materials

1988 ◽  
Vol 143 ◽  
Author(s):  
G. H. Via ◽  
J. H. Sinfelt ◽  
G. Meitzner ◽  
F. W. Lytle
Keyword(s):  
Fine Structure ◽  
Physical Environment ◽  
Bimetallic Catalysts ◽  
Spectroscopic Studies ◽  
Interatomic Distances ◽  
X Ray ◽  
Coordination Numbers ◽  
Supported Platinum ◽  
High Fraction ◽  
X Ray Absorption

AbstractX-ray absorption spectra (XAS) contain information in the LIII near-edge region on filling of the absorber d-band, and in the extended fine-structure region on the physical environment of the absorber. We report here an evaluation of the effect on platinum LIII edges of preparation in clusters with a high fraction of Pt atoms at the surface. We also report the effects on platinum and rhenium LIII edges from addition of copper. These effects are surprisingly small.We have also re-evaluated extended x-ray absorption fine-structure spectra (EXAFS) of platinum and rhenium in alumina-supported platinum-rhenium bimetallic catalysts. A novel feature of this new analysis was the requirement that interatomic distances, coordination numbers, and Debye-Waller type factors maintain certain physically necessary relationships among themselves. This procedure decreased the number of free variables and increased the amount of information returned by the analysis.

X-Ray Absorption Fine Structure Investigation of the High Pressure Phase of KBr and RbCl. Full Multiple Scattering Analysis

1994 ◽  
Vol 184 (1) ◽  
pp. 237-245 ◽  
Author(s):  
A. V. Soldatov ◽  
T. S. Ivanchenko ◽  
I. E. Stekhin ◽  
A. Bianconi ◽  
R. Ingalls
Keyword(s):  
High Pressure ◽  
Fine Structure ◽  
Multiple Scattering ◽  
High Pressure Phase ◽  
Structure Investigation ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Pressure Phase

Fluorescence Extended X-Ray Absorption Fine Structure Study on Local Structures of Rare-Earth-Doped InGaGdN

2016 ◽  
Vol 1133 ◽  
pp. 429-433
Author(s):  
Siti Nooraya Mohd Tawil ◽  
Shuichi Emura ◽  
Daivasigamani Krishnamurthy ◽  
Hajime Asahi
Keyword(s):  
Fine Structure ◽  
Rare Earth ◽  
Nearest Neighbor ◽  
Structure Study ◽  
Edge Structure ◽  
X Ray ◽  
Local Structures ◽  
Absorption Fine ◽  
X Ray Absorption

Local structures around gadolinium atoms in rare-earth (RE)-doped InGaGdN thin films were studied by means of fluorescence extended X-ray absorption fine structure (EXAFS) measured at the Gd LIII-edges. The samples were doped with Gd in-situ during growth by plasma-assisted molecular beam epitaxy (PAMBE). Gd LIII-edge EXAFS signal from the GaGdN, GdN and Gd foil were also measured as reference. The X-ray absorption near edge structure (XANES) spectra around Gd LIII absorption edge of InGaGdN samples observed at room temperature indicated the enhancement of intensities with the increase of Gd composition. Further EXAFS analysis inferred that the Gd atoms in InGaN were surrounded by similar atomic shells as in the case of GaGdN with the evidence indicating majority of Gd atoms substituted into Ga sites of InGaGdN. A slight elongation of bond length for the 2nd nearest-neighbor (Gd–Ga) of sample with higher Gd concentration was also observed.

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

2016 ◽  
Vol 18 (29) ◽  
pp. 19621-19630 ◽  
Author(s):  
Janis Timoshenko ◽  
Atal Shivhare ◽  
Robert W. J. Scott ◽  
Deyu Lu ◽  
Anatoly I. Frenkel
Keyword(s):  
Ab Initio ◽  
Metal Nanoparticles ◽  
Local Structure ◽  
Heterogeneous Catalysts ◽  
Edge Structure ◽  
X Ray ◽  
Metal Impurities ◽  
Local Environments ◽  
X Ray Absorption ◽  
Xanes Analysis

XANES analysis guided by ab initio modeling is proposed for refinement of local environments around metal impurities in heterogeneous catalysts.

X -Ray Absorption Near Edge Structure (XANES) Calculations for the Amorphous Fe80B20- and Ni80B20-Alloys

1989 ◽  
Vol 44 (3) ◽  
pp. 189-194
Author(s):  
P. Kizler ◽  
P. Lamparter ◽  
S. Steeb
Keyword(s):  
Multiple Scattering ◽  
Scattering Theory ◽  
Edge Structure ◽  
Multiple Scattering Theory ◽  
X Ray ◽  
Bond Angles ◽  
Complex Features ◽  
X Ray Absorption ◽  
Good Agreement

Xanes spectra of the amorphous Fe80B20- and Ni80B20-alloys have been investigated using the electron multiple scattering theory of Durham et al. The calculations were based on several models for the structure of amorphous Fe80B20 and Ni80B20. Very good agreement between theoretical and experimental XANES curves was met. Opposite to former expectations for obtaining information on bond angles by XANES, this study shows that XANES points to more complex features of the structure than can be expressed in terms of bond angles.

Analysis of experimental extended x-ray-absorption fine-structure (EXAFS) data using calculated curved-wave, multiple-scattering EXAFS spectra

1990 ◽  
Vol 42 (17) ◽  
pp. 10843-10851 ◽  
Author(s):  
Jose Mustre ◽  
Yizhak Yacoby ◽  
Edward A. Stern ◽  
John J. Rehr
Keyword(s):  
Fine Structure ◽  
Multiple Scattering ◽  
Exafs Data ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Exafs Spectra
Sign in / Sign up

Export Citation Format

Share Document