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化学进展 2012, Vol. 24 Issue (06): 964-980 前一篇   后一篇

• 量子化学专辑 •

软X射线光谱的第一性原理模拟

花伟杰1, 高斌2, 罗毅*3   

  1. 1. Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden;
    2. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway;
    3. 中国科学技术大学国家同步辐射实验室及合肥微尺度物质科学国家实验室 合肥 230026
  • 收稿日期:2011-12-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 罗毅 E-mail:yiluo@ustc.edu.cn
  • 基金资助:

    国家自然科学基金项目(No.20925311)资助

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First-Principle Simulation of Soft X-Ray Spectroscopy

Hua Weijie1, Gao Bin2, Luo Yi3   

  1. 1. Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden;
    2. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway;
    3. National Synchrotron Radiation Laboratory and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
  • Received:2011-12-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
软X射线光谱是通过核激发或去激发以探测分子、表面及各种化合物的电子结构和化学结构的有效的测量技术。本文对基于密度泛函理论描述X射线吸收、发射的各种不同过程的计算方法进行了综述。重点讨论了各种方法的基本原理、实际操作和具体应用。提供了K边X射线光电子能谱、吸收和发射光谱详细的模拟细节以及一些代表性体系的算例(包括分子、富勒烯、碳纳米管、单层石墨和DNA链)。
关键词： 第一性原理, 软X射线光谱, X射线光电子能谱(XPS), X射线吸收光谱(XAS), X射线发射光谱(XES)
Soft x-ray photon spectroscopy represents a category of instrumental techniques to effectively probe the electronic and chemical structure of molecules, surfaces, and a variety of complexes by core excitations or de-excitations. The basic computational methods, based on the density functional theory, for different absorption and emission processes are reviewed in this paper. Special attention has been paid to the practical implementations and applications of different methods. Details on the simulations of commonly used K-edge x-ray photoelectron, absorption, and emission spectra for a wide range of illustrative examples including molecules, fullerenes, carbon nanotubes, graphenes and DNA, are provided.
Key words: first-principles, soft x-ray photon spectroscopy, x-ray photoelectron spectroscopy (XPS), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES)

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软X射线光谱的第一性原理模拟