模拟层状系统 EXAFS 光谱的 ab initio 分子动力学的有效性。

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

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引用次数: 0

摘要

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

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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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.