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化学进展  2012 

软X射线光谱的第一性原理模拟

, PP. 964-980

Keywords: 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)

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Abstract:

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)。

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