软X射线光谱的第一性原理模拟(英文)

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)。

First-Principles Simulation of Soft X-Ray Spectroscopy

Soft x-ray 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.