scholarly journals Database of ab initio L-edge X-ray absorption near edge structure

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Yiming Chen ◽  
Chi Chen ◽  
Chen Zheng ◽  
Shyam Dwaraknath ◽  
Matthew K. Horton ◽  
...  
Keyword(s):  
High Throughput ◽  
Scattering Theory ◽  
Research Community ◽  
Metal Compounds ◽  
Edge Structure ◽  
X Ray ◽  
Initial Release ◽  
Computational Workflow ◽  
X Ray Absorption

AbstractThe L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.

Characterization of As-doped, p-type ZnO by x-ray absorption near-edge structure spectroscopy: Theory

2006 ◽  
Vol 89 (22) ◽  
pp. 222113 ◽  
Author(s):  
Sukit Limpijumnong ◽  
M. F. Smith ◽  
S. B. Zhang
Keyword(s):  
Edge Structure ◽  
X Ray ◽  
P Type ◽  
X Ray Absorption

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.

Br K-Edge X-ray Absorption Near Edge Structure Analyses of Bromine Residue Carbon Compounds Using Full Multiple-Scattering Theory

2005 ◽  
Vol 44 (6A) ◽  
pp. 4073-4079 ◽  
Author(s):  
Kanae Uno ◽  
Yasuharu Notoya ◽  
Takashi Fujikawa ◽  
Hidetaka Yoshikawa ◽  
Keiko Nishikawa
Keyword(s):  
Multiple Scattering ◽  
Scattering Theory ◽  
Edge Structure ◽  
Multiple Scattering Theory ◽  
X Ray ◽  
Carbon Compounds ◽  
X Ray Absorption

scholarly journals Characterization of metalloproteins by high-throughput X-ray absorption spectroscopy

2011 ◽  
Vol 21 (6) ◽  
pp. 898-907 ◽  
Author(s):  
W. Shi ◽  
M. Punta ◽  
J. Bohon ◽  
J. M. Sauder ◽  
R. D'Mello ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
High Throughput ◽  
X Ray ◽  
X Ray Absorption

The Structural Characterization of a Series of Uranium-containing Gadolinium Zirconates

2012 ◽  
Vol 1475 ◽  
Author(s):  
Daniel J. Gregg ◽  
Yingjie Zhang ◽  
Zhaoming Zhang ◽  
Inna Karatchevtseva ◽  
Mark G. Blackford ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Diffuse Reflectance ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Edge Structure ◽  
Gadolinium Zirconate ◽  
X Ray ◽  
Host Materials ◽  
X Ray Absorption

ABSTRACTA series of uranium-containing gadolinium zirconate samples have been fabricated at 1723 K in air. X-ray diffraction and Raman spectroscopy have confirmed pyrochlore or defect fluorite structures, while diffuse reflectance, X-ray absorption near edge structure and X-ray photoelectron spectroscopies indicate a predominantly U6+ oxidation state, even when Ca2+ was added to charge balance for U4+. The results demonstrate the potential of gadolinium zirconates as host materials for actinides.

scholarly journals Characterization of Potential Micrometeorites by Synchrotron Analysis

Geosciences ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 275
Author(s):  
Madison Esposito ◽  
Kevin Souhrada ◽  
Erin Garland ◽  
Mary Kroll ◽  
Robert Bolen ◽  
...  
Keyword(s):  
High School Students ◽  
Small Particles ◽  
School Students ◽  
Edge Structure ◽  
X Ray ◽  
Three Samples ◽  
Iron Nickel ◽  
X Ray Absorption ◽  
Extraterrestrial Material

Micrometeorites (MMs) are small particles that account for most of the extraterrestrial material deposited on Earth. Synchrotron X-ray fluorescence and diffraction allowed for chemical and mineral characterization to distinguish MM from atmospheric particulate. The relative components of iron, nickel, and other elements were considered in the identification of ferrous MM while high amounts of titanium were considered an indication that the particles were of atmospheric origin. Out of 100 samples collected by high school students and teachers, eight were taken to a synchrotron for analysis. Of those eight, three exhibited extraterrestrial compositions. X-ray absorption near-edge structure analysis revealed that the same three samples contained sulfide, the main sulfur form constituent in MM. X-ray microdiffraction analysis showed the presence of the minerals pentlandite and forsterite. Collectively, these results support the extraterrestrial nature of the three particles.

Characterization of As-doped, p-type ZnO by x-ray absorption near-edge structure spectroscopy

2006 ◽  
Vol 88 (11) ◽  
pp. 112103 ◽  
Author(s):  
Veeramuthu Vaithianathan ◽  
Byung-Teak Lee ◽  
Chang-Hwan Chang ◽  
Kandasami Asokan ◽  
Sang Sub Kim
Keyword(s):  
Edge Structure ◽  
X Ray ◽  
P Type ◽  
X Ray Absorption
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