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

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.

SUBMITTER: d'Acapito F

PROVIDER: S-EPMC11371032 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature

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

d'Acapito F F Rehman M A MA

Journal of synchrotron radiation 20240723 Pt 5

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 (WSe<sub>2</sub>) 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. ...[more]

PMID: 39042581

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