Simulation of Surface Resonant X-ray Diffraction,Journal of Chemical Theory and Computation

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Simulation of Surface Resonant X-ray Diffraction
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.jctc.7b01032
Yves Joly ₁ , Antoine Abisset ₁ , Aude Bailly ₁ , Maurizio De Santis ₁ , Farid Fettar ₁ , Stéphane Grenier ₁ , Danny Mannix ₁ , Aline Y. Ramos ₁ , Marie-Claire Saint-Lager ₁ , Yvonne Soldo-Olivier ₁ , Jean-Marc Tonnerre ₁ , Sergey A. Guda ₂ , Yvonne Gründer ₃

Affiliation

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.

中文翻译：

表面共振X射线衍射的模拟

我们提出一个从头开始数值工具来模拟表面共振X射线衍射实验。在倒数空间的任何位置都可以计算出晶体截断棒和给定X射线吸收边缘周围的光谱。密度泛函理论用于确定原子在其局部环境中的共振散射因子，并计算被薄膜或一层或几层吸附层覆盖的表面的衍射峰强度。除样本几何形状外，收集的数据还取决于几个参数，例如光束偏振以及入射角和出射角。为了考虑这些因素，已经创建了模仿实验操作模式的数值衍射仪。最后提出了两个案例研究，以将我们的仿真与实验光谱进行比较：

更新日期：2018-01-08

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