Disentangling structural information from core-level excitation spectra

Johannes Niskanen, Christoph J. Sahle, Keith Gilmore, Frank Uhlig, Jens Smiatek, and Alexander Föhlisch
Phys. Rev. E 96, 013319 – Published 31 July 2017

Abstract

Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters and the x-ray spectra behave as functions of the local atomic configuration around the absorbing site. We identify correlations between structural parameters and spectral intensities in defined regions of interest, using the oxygen K-edge excitation spectrum of liquid water as a test case. Our results show that this kind of analysis can find the main structure–spectral relationships of ice, liquid water, and supercritical water.

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  • Received 16 February 2017
  • Revised 7 July 2017

DOI:https://doi.org/10.1103/PhysRevE.96.013319

©2017 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalStatistical Physics & ThermodynamicsPolymers & Soft Matter

Authors & Affiliations

Johannes Niskanen1,*, Christoph J. Sahle2, Keith Gilmore2, Frank Uhlig3, Jens Smiatek3, and Alexander Föhlisch1,4

  • 1Helmholtz Zentrum Berlin für Materialien und Energie, Institute For Methods And Instrumentation For Synchrotron Radiation Research, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany
  • 2ESRF-The European Synchrotron, 71 Avenue des Martyrs, F-38000 Grenoble, France
  • 3Universität Stuttgart, Institute for Computational Physics, Allmandring 3 D-70569 Stuttgart, Germany
  • 4Universität Potsdam, Institut für Physik und Astronomie, Karl-Liebknecht-Strasse 24/25 D-14476 Potsdam-Golm, Germany

  • *johannes.niskanen@helmholtz-berlin.de

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Vol. 96, Iss. 1 — July 2017

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