3d过渡金属软X射线吸收谱学的理论计算进展  

Progress in theoretical calculation of soft X-ray absorption spectroscopy of 3d transition metals

作　　者：樊亚磊 周靖 胡志伟 王建强[1,3] 张林娟 FAN Yalei;ZHOU Jing;HU Zhiwei;WANG Jianqiang;ZHANG Linjuan(Shanghai Institute of Applied Physics,Chinese Academy of Sciences,Shanghai 201800,China;Max Planck Institute for Chemical Physics of Solid States,Dresden 01187,Germany;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院上海应用物理研究所,上海201800 [2]马克斯-普朗克固体化学物理研究所,德国德累斯顿01187 [3]中国科学院大学,北京100049

出　　处：《核技术》2024年第4期1-20,共20页Nuclear Techniques

基　　金：中国科学院前瞻战略科技先导专项资助(No.XDA0400000);中国科学院上海分院人才计划(No.CASSHB-QNPD-2023-006);中国南方电网有限公司技术项目(No.GZHKJXM20190109);碳中和光科学中心;国家自然科学基金(No.22179141)资助。

摘　　要：3d过渡金属化合物具有部分填充的3d壳层,展现出丰富多变的物理化学性质,在传感器、磁存储器、光电子器件、光催化以及电化学方面都有着广泛的应用,因此确定和理解它们的电子结构是极其重要的。软X射线吸收谱学的定量解析依赖基于晶体场理论和杂化理论的全原子多重态的理论计算方法,可以获取过渡金属及其配体的精细电子结构信息。在这篇综述中,首先简要介绍了软X射线吸收谱学的理论计算的基本原理,关键参数以及谱学计算软件等;随后,讨论了谱学理论计算在解析3d过渡金属化合物电子结构方面的应用,并着重介绍了其在电化学领域的应用。最后,对这一领域未来的发展提出了一些展望。Transition metal compounds with partially filled 3d electron shells exhibit a variety of physical and chemical properties.They are widely used in sensors,magnetic memory,photoelectronic devices,photocatalysis,and electrochemistry.Therefore,determining and understanding their electronic structure is extremely important.The quantitative analysis of soft X-ray absorption spectroscopy depends on theoretical calculation method for the full multiplet based on crystal field theory and hybridization theory.By incorporating these elements,full multiplet theory can provide an accurate model of the fine electronic structure of transition metals and their ligands.A brief introduction of the basic principles,key parameters,and software relevant to soft X-ray absorption spectroscopy is firstly provided in this review.Subsequently,the applications of theoretical calculation in analyzing the electronic structures of 3d transition metals are discussed with an emphasis on its application in the field of electrochemistry.Finally,some prospects for future development in this field are proposed.

关 键 词：软X射线吸收谱 过渡金属 组态相互作用 自旋态 晶体场 

分 类 号：TL99[核科学技术—核技术及应用]