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相关概念视频

Atomic Fluorescence Spectroscopy01:29

Atomic Fluorescence Spectroscopy

261
Atomic fluorescence spectroscopy (AFS) is an analytical technique that involves the electronic transitions of atoms in a flame, furnace, or plasma being excited by electromagnetic (EM) radiation. When these atoms absorb energy, they become excited and subsequently release energy as they return to their original state. This emitted light, or "fluorescence," is observed at a right angle to the incident beam. Both absorption and emission processes transpire at distinct wavelengths, which...
261

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相关实验视频

Updated: Jun 17, 2025

Analysis of SEC-SAXS data via EFA deconvolution and Scatter
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DFT2FEFFIT:基于密度功能理论的结构工具包,用于分析EXAFS频谱.

Alain Manceau1,2, Romain Brossier3, Olivier Mathon1

  • 1European Synchrotron Radiation Facility (ESRF) 38000Grenoble France.

Journal of applied crystallography
|August 7, 2024
PubMed
概括

一个新的Python程序,DFT2FEFFIT,通过比较理论和实验X射线光谱来帮助分析复杂材料. 这个工具简化了挑战样品的过程,比如Ce-doped酸.

关键词:
在 DFT 方面,它是最重要的.埃克萨斯税收 (EXAFS) 是一个关税系统.在FEFF的软件.亚酸盐是一种亚酸盐.是最重要的元素之一.密度函数理论密度函数理论稀土元素 稀土元素 稀土元素

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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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相关实验视频

Last Updated: Jun 17, 2025

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 频谱学是一种光谱学.

背景情况:

  • 扩展的X射线吸收细结构 (EXAFS) 光谱对于局部结构的确定至关重要.
  • 使用传统方法分析复杂材料可能具有挑战性.
  • 密度函数理论 (DFT) 提供了理论结构模型.

研究的目的:

  • 介绍DFT2FEFFIT,这是一个新的Python程序,用于对实验数据进行理论EXAFS光谱的回归.
  • 为了证明该程序在分析具有挑战性的材料中的实用性,使用Ce-doped fluorapatite作为案例研究.

主要方法:

  • 开发一个基于Python的程序,DFT2FEFFIT.
  • 使用DFT进行理论EXAFS光谱生成.
  • 理论光谱与实验EXAFS数据的回归分析.
  • 对于Ce-doped酸酸 [Ca10(PO4) 6F2] 的应用.

主要成果:

  • 理论EXAFS光谱与Ce-doped酸的实验数据的成功回归.
  • 展示DFT2FEFFIT处理难以进行传统分析的材料的能力.
  • 该软件提供了一个开源解决方案,用于EXAFS数据分析.

结论:

  • DFT2FEFFIT提供了一种强大的方法来分析EXAFS光谱,特别是复杂材料.
  • 该程序有助于更准确地解释当地的原子环境.
  • 开源可用性促进了EXAFS分析的更广泛采用和进步.