软X射线光谱的第一性原理模拟(英文)  

First-Principles Simulation of Soft X-Ray Spectroscopy

作　　者：花伟杰 高斌 罗毅[3] 

机构地区：[1]Department of Theoretical Chemistry and Biology,School of Biotechnology,Royal Institute of Technology,S-10691 Stockholm,Sweden [2]Centre for Theoretical and Computational Chemistry(CTCC),Department of Chemistry,University of Tromso,N-9037 Tromso,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

出　　处：《化学进展》2012年第6期964-980,共17页Progress in Chemistry

基　　金：国家自然科学基金项目(No.20925311)资助;the Major State Basic Research Development Programs (2010CB923300)~~

摘　　要：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)。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.

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) 

分 类 号：O641.12[理学—物理化学] O434.13[理学—化学]