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Title: Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4

ORCiD logo [1];  [2];  [3]; ORCiD logo [3];  [3]
  1. Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
  2. Consultant, Austin, Texas 78730, USA
  3. Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 22; Related Information: CHORUS Timestamp: 2018-02-14 17:13:19; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M. Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 −. United States: N. p., 2017. Web. doi:10.1063/1.5006223.
Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., & Rosso, Kevin M. Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 −. United States. doi:10.1063/1.5006223.
Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M. 2017. "Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 −". United States. doi:10.1063/1.5006223.
title = {Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 −},
author = {Bagus, Paul S. and Nelin, Connie J. and Ilton, Eugene S. and Sassi, Michel J. and Rosso, Kevin M.},
abstractNote = {},
doi = {10.1063/1.5006223},
journal = {Journal of Chemical Physics},
number = 22,
volume = 147,
place = {United States},
year = 2017,
month =

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 12, 2018
Publisher's Accepted Manuscript

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  • We present experimental x-ray-absorption spectra at the oxygen and 3d transition-metal K edges of LaFeO{sub 3} and LaCoO{sub 3}. We interpret the experimental results in terms of detailed theoretical calculations based on multiple-scattering theory. Along with providing an understanding of the origin of various experimental features, we investigate the effects of structural distortions and the core-hole potential in determining the experimental spectral shape. The results indicate that the core-hole potential as well as many-body effects within the valence electrons do not have any strong effect on the spectra suggesting that the spectral features can be directly interpreted in terms ofmore » the electronic structure of such compounds. {copyright} {ital 1997} {ital The American Physical Society}« less
  • A modified parametrization of the complete neglect of the differential overlap molecular orbital method is applied to energy-band calculations of solids. Results of the band calculation are used to calculate the near-edge fine-structure of core-shell electronic absorption edges in electron energy loss spectra. Preliminary application is made to silicon crystal.
  • The room-temperature surface chemistry of diluted MgO-CoO solid solutions toward CO is totally accounted for by the selective adsorption of CO on edges and steps whereby the Mg/sup 2 +/, Co/sup 2 +/ and O/sup 2 -/ coordinately unsaturated ions primarily react as O/sub 2//sup -/Mg/sup 2 +/O and/or O/sup 2 -/Co/sup 2 +/O/sup 2 -/ triplets to form C/sub 2/O/sub 2//sup 2 -/ (ketenic-like) and ((CO/sub 2/)/sub 2/CoCO)/sup 2 -/ (carbenoid-carbonylic) species whose relative concentrations depends upon the cobalt oxide mole fraction. Besides these species, also Mg/sup 2 +/-CO (sigma-bonded) and Co/sup 2 +/(CO/sub 3/) (sigma-..pi..-bonded) complexes are contemporarilymore » detected. The simultaneous presence in fixed ratios of both Co/sup 2 +/, Mg/sup 2 +/ and (O/sup 2 -/Mg/sup 2 +/O/sup 2 -/), (O/sup 2 -/Co/sup 2 +/O/sup 2 -/) reactive ions and groupings of ions in the same surface regions is considered as a fingerprint manifestation of the edge chemistry and has been interpreted on the basis of a simplified geometric (unrelaxed) model of the edge regions. The vibrational assignments of all the surface structures have been made on the basis of a complete set of /sup 12/CO/sup 13/CO isotopic substitution experiments.« less
  • The structure of edge electrons in the magnetically induced Wigner crystal is examined in the situation of a soft-edge potential that allows the electron density to fall off slowly from its bulk value to zero. We find various reconstructions at the edges, which in many cases have structures that may be understood in terms of local charge neutrality. The collective modes for the system are computed using a classical method and it is found that there are very low-energy edge modes associated with the reconstructions. It is argued that a quantum treatment should lead to new gapless modes, since themore » reconstructions represent broken-symmetry states. In either case, it is expected that the existence of such low-energy modes implies that the edge electrons should be easily depinned from the bulk by a finite electric field. The effects of edge currents should play an important role in the conduction properties of narrow systems.« less
  • The intense, highly monochromatized X-ray beams available at the Cornell High Energy Synchroton Source facility permit one to plot the fine structure at absorption edges of elements with atomic number Z > 18. With the simple device described in this report, the authors have recorded distinctive features in absorption profiles, with a reproducibility better than +/- 50 meV for the major jumps, when measured with reference to a selected material, generally the metal. These spectra, which reflect locations of the upper states into which the photoelectrons are propelled, can be obtained without pretreatment of the sample (other than grinding tomore » a fine powder) under ambient atmospheric conditions. Of course, spectra at low or high temperatures, under controlled atmospheres, can also be recorded with a more elaborative device. This technique complements information derived from electron energy loss spectroscopy and provides a fingerprint of modifications in the electronic structure of the element induced by the coordinating shell of surrounding atoms. It is a discriminating analytical probe for characterizing compositional changes in the first coordination shell around the selected atomic centers, due to processing of amorphous (or very finely divided) materials.« less