ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

Figure 1Loading Img

Simulation of Surface Resonant X-ray Diffraction

View Author Information
Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France
Institute for Mathematics, Mechanics, and Computer Science, Southern Federal University, 344090 Rostov-on-Don, Russia
Oliver Lodge Laboratory, Department of Physics, University of Liverpool, Liverpool L69 7ZE, United Kingdom
Cite this: J. Chem. Theory Comput. 2018, 14, 2, 973–980
Publication Date (Web):December 22, 2017
https://doi.org/10.1021/acs.jctc.7b01032
Copyright © 2017 American Chemical Society

    Article Views

    772

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options

    Abstract

    Abstract Image

    We present an ab initio numerical tool to simulate surface resonant X-ray diffraction experiments. The crystal truncation rods and the spectra around a given X-ray absorption edge are calculated at any position of the reciprocal space. Density functional theory is used to determine the resonant scattering factor of an atom within its local environment and to calculate the diffraction peak intensities for surfaces covered with a thin film or with one or several adsorbed layers. Besides the sample geometry, the collected data also depend on several parameters, such as beam polarization and incidence and exit angles. In order to account for these factors, a numerical diffractometer mimicking the experimental operation modes has been created. Finally two case studies are presented in order to compare our simulations with experimental spectra: (i) a magnetite thin film deposited on a silver substrate and (ii) an electrochemical interface consisting of bromine atoms adsorbed on copper.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Cited By

    This article is cited by 10 publications.

    1. Yvonne Grunder, Christopher A. Lucas, Paul B. J. Thompson, Yves Joly, Yvonne Soldo-Olivier. Charge Reorganization at the Adsorbate Covered Electrode Surface Probed through in Situ Resonant X-ray Diffraction Combined with ab Initio Modeling. The Journal of Physical Chemistry C 2022, 126 (9) , 4612-4619. https://doi.org/10.1021/acs.jpcc.1c09857
    2. Yvonne Soldo-Olivier, Eric Sibert, Maurizio De Santis, Yves Joly, Yvonne Gründer. Unraveling the Charge Distribution at the Metal-Electrolyte Interface Coupling in Situ Surface Resonant X-Ray Diffraction with Ab Initio Calculations. ACS Catalysis 2022, 12 (4) , 2375-2380. https://doi.org/10.1021/acscatal.1c05307
    3. Olaf M. Magnussen, Axel Groß. Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics. Journal of the American Chemical Society 2019, 141 (12) , 4777-4790. https://doi.org/10.1021/jacs.8b13188
    4. Reshma R. Rao, Iris C.G. van den Bosch, Christoph Baeumer. Operando X-ray characterization of interfacial charge transfer and structural rearrangements. 2024, 192-215. https://doi.org/10.1016/B978-0-323-85669-0.00068-4
    5. Masato Anada, Satoshi Sakaguchi, Kazuki Nagai, Miho Kitamura, Koji Horiba, Hiroshi Kumigashira, Yusuke Wakabayashi. Local polarization and valence distribution in LaNiO 3 / LaMnO 3 heterostructures. Physical Review B 2021, 104 (8) https://doi.org/10.1103/PhysRevB.104.085111
    6. Bruna F. Baggio, Yvonne Grunder. In Situ X-Ray Techniques for Electrochemical Interfaces. Annual Review of Analytical Chemistry 2021, 14 (1) , 87-107. https://doi.org/10.1146/annurev-anchem-091020-100631
    7. Gary S. Harlow, Edvin Lundgren, María Escudero-Escribano. Recent advances in surface x-ray diffraction and the potential for determining structure-sensitivity relations in single-crystal electrocatalysis. Current Opinion in Electrochemistry 2020, 23 , 162-173. https://doi.org/10.1016/j.coelec.2020.08.005
    8. Yvonne Gründer, Christopher A. Lucas. Potential-induced structural deformation at electrode surfaces. Current Opinion in Electrochemistry 2020, 19 , 168-174. https://doi.org/10.1016/j.coelec.2019.12.009
    9. Y. Gründer, J. Stettner, O. M. Magnussen. Review—In-Situ Surface X-ray Diffraction Studies of Copper Electrodes: Atomic-Scale Interface Structure and Growth Behavior. Journal of The Electrochemical Society 2019, 166 (1) , D3049-D3057. https://doi.org/10.1149/2.0071901jes
    10. S. Grenier, A. Bailly, A. Y. Ramos, M. De Santis, Y. Joly, J. E. Lorenzo, S. Garaudée, M. Frericks, S. Arnaud, N. Blanc, N. Boudet. Verwey transition in a magnetite ultrathin film by resonant x-ray scattering. Physical Review B 2018, 97 (10) https://doi.org/10.1103/PhysRevB.97.104403

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect