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Prediction and Measurement of Resonant and Nonresonant Shake Effects in the Core-Level X-ray Emission Spectra of 3d Transition Metal Compounds.
J Phys Chem Lett
December 2024
Physics Department, University of Washington, Seattle, Washington 98105, United States.
Shake effects, resulting from sudden core potential changes during photoexcitation, are well-known in X-ray photoelectron spectroscopy (XPS) and often produce satellite peaks due to many-body excitations. It has been thought, however, that they are negligible in core-to-core X-ray emission spectroscopy (CTC-XES), where the difference in core-hole potentials upon radiative decay is rather small. We demonstrate that shake effects are significant in Kα XES from 3d transition metal systems with nominally zero valence electrons.
View Article and Find Full Text PDFXPS Investigation of Co-Ni Oxidized Compounds Surface Using Peak-On-Satellite Ratio. Application to CoNi Passive Layer Structure and Composition.
ACS Omega
October 2024
University Paris Est Créteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, Thiais 94320, France.
XPS data processing for cobalt and nickel core-level peaks can be complicated. This is especially true when analyzing a mixture of oxide/oxyhydroxide/hydroxide compounds of these metals. The objective of this study is to develop a method for decomposing XPS spectra of 2p core levels for nickel and cobalt-oxidized compounds.
View Article and Find Full Text PDFX-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase.
J Chem Phys
October 2024
Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline.
View Article and Find Full Text PDFMulti-plasmon effects and plasmon satellites in photoemission from nanostructures.
Nanoscale
July 2023
ICFO - Institut de Ciències Fotòniques, The Barcelona Institute of Science and Technology, 08860 Castelldefels, Barcelona, Spain.
Plasmons can be excited during photoemission and produce spectral photoelectron features that yield information on the nanoscale optical response of the probed materials. However, these so-called plasmon satellites have so far been observed only for planar surfaces, while their potential for the characterization of nanostructures remains unexplored. Here, we theoretically demonstrate that core-level photoemission from nanostructures can display spectrally narrow plasmonic features, reaching relatively high probabilities similar to the direct peak.
View Article and Find Full Text PDFX-ray Photoelectron Spectroscopy and Diffuse Reflectance Infrared Fourier Transform Spectroscopy Insight into the Pathways of Manganese Oxalate Thermal Decomposition to MnO and MnCO.
Inorg Chem
August 2022
Voiland School of Chemical Engineering and Bioengineering, Washington State University, 155 Wegner Hall, Pullman, Washington 99164-6515, United States.
X-ray photoelectron spectroscopy (XPS) and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) were employed to study the isothermal decomposition of MnCO under ultrahigh vacuum and N environmental conditions, respectively. High-resolution core-level XP spectra, X-ray-induced Auger spectra, and infrared spectra were obtained as a function of annealing time. In XPS studies, the time-dependent thermal decomposition characteristics were elucidated by analyzing surface composition, chemical shifts, satellites in the Mn 2p and Mn LMV bands, and Auger parameters for Mn and O.
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