Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems.

IF 2.5 3区物理与天体物理

Journal of Synchrotron Radiation Pub Date : 2024-09-01 Epub Date: 2024-07-23 DOI:10.1107/S1600577524005484

F d'Acapito, M A Rehman

引用次数: 0

Abstract

The simulation of EXAFS spectra of thin films via ab initio methods is discussed. The procedure for producing the spectra is presented as well as an application to a two-dimensional material (WSe₂) where the effectiveness of this method in reproducing the spectrum and the linear dichroic response is shown. A series of further examples in which the method has been employed for the structural determination of materials are given.

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模拟层状系统 EXAFS 光谱的 ab initio 分子动力学的有效性。

本文讨论了通过 ab initio 方法模拟薄膜 EXAFS 光谱的问题。介绍了生成光谱的程序，以及对一种二维材料（WSe2）的应用，显示了这种方法在再现光谱和线性二向色反应方面的有效性。此外，还列举了一系列使用该方法测定材料结构的实例。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Synchrotron Radiation INSTRUMENTS & INSTRUMENTATIONOPTICS&-OPTICS

CiteScore

5.60

自引率

12.00%

发文量

289

审稿时长

1 months

期刊介绍： Synchrotron radiation research is rapidly expanding with many new sources of radiation being created globally. Synchrotron radiation plays a leading role in pure science and in emerging technologies. The Journal of Synchrotron Radiation provides comprehensive coverage of the entire field of synchrotron radiation and free-electron laser research including instrumentation, theory, computing and scientific applications in areas such as biology, nanoscience and materials science. Rapid publication ensures an up-to-date information resource for scientists and engineers in the field.