Simulation of surface resonant x-ray diffraction

Joly, Yves, Abisset, Antoine, Bailly, Aude, De Santis, Maurizio, Fettar, Farid, Grenier, Stephane, Mannix, Danny, Ramos, Aline, Saint-Lager, Marie-Claire, Soldo-Olivier, Yvonne
et al (show 3 more authors) (2018) Simulation of surface resonant x-ray diffraction. Journal of Chemical Theory and Computation, 14 (2). pp. 973-980.

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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.

Item Type: Article
Uncontrolled Keywords: Magnetite, Thin films, Interfaces, Layers Energy
Depositing User: Symplectic Admin
Date Deposited: 08 Jan 2018 07:37
Last Modified: 19 Jan 2023 06:46
DOI: 10.1021/acs.jctc.7b01032
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