Simulation of Surface Resonant X-ray Diffraction.

Autor:	Joly Y; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Abisset A; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Bailly A; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., De Santis M; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Fettar F; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Grenier S; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Mannix D; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Ramos AY; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Saint-Lager MC; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Soldo-Olivier Y; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Tonnerre JM; Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38042 Grenoble, France., Guda SA; Institute for Mathematics, Mechanics, and Computer Science, Southern Federal University , 344090 Rostov-on-Don, Russia., Gründer Y; Oliver Lodge Laboratory, Department of Physics, University of Liverpool , Liverpool L69 7ZE, United Kingdom.
Jazyk:	angličtina
Zdroj:	Journal of chemical theory and computation [J Chem Theory Comput] 2018 Feb 13; Vol. 14 (2), pp. 973-980. Date of Electronic Publication: 2018 Jan 08.
DOI:	10.1021/acs.jctc.7b01032
Abstrakt:	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.
Databáze:	MEDLINE
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