基于全散射技术局域结构确定与凝聚态物质  

Local Structure Determination Based on Total Scattering and Condensed Matter

作　　者：李强[1] 林鲲 邢献然[1] Qiang Li;Kun Lin;Xianran Xing(Beijing Advanced Innovation Center for Materials Genome Engineering,Institute of Solid State Chemistry,University of Science and Technology Beijing,Beijing 100083,China)

机构地区：[1]北京材料基因工程高精尖创新中心北京科技大学固体化学研究所,北京100083

出　　处：《化学进展》2020年第8期1219-1230,共12页Progress in Chemistry

基　　金：国家自然科学基金项目(No.21590793,21731001)资助。

摘　　要：原子或分子的堆积方式和元素分布是凝聚态物质的核心问题,而局域结构的精确测定则为揭示原子堆积方式和元素分布提供了重要手段。获得与化学成键直接关联的局域结构信息,是人们认识化学反应,理解功能材料设计结构本质的重要依据。基于全散射技术的原子对分布函数方法(PDF),通过考虑原子对间距的空间分布规律,为具有不同结晶状态和团聚方式的凝聚态体系提供了全尺度的结构信息。本文从介绍全散射和原子对分布函数方法的理论基础出发,根据凝聚态物质的聚集形态差异和结构化学特点,列举了近年来在研究凝聚态物质的原子对分布函数过程中,结合原位温度场、反向蒙特卡洛等方法获得的物质局域结构信息和短程到长程的结构演变。通过分析局域结构与长程结构的对比差异,从局域尺度的视角为研究凝聚态物质的化学反应、功能物性优化和外场响应提供了新的思路。The packing form of atoms or molecules in the structure and elemental spatial distribution are the core problems of condensed matter.Precise revelation of local structure is one of the most important methods to address such kind of issues.The acquisition of local structural information,which is directly correlated to chemical bonding,provides the deep insight of chemical reaction and understanding for the intrinsic structure-function relationship of design for functional materials.The atomic pair distribution function(PDF)based on the total scattering method,considering the spatial distribution regularities of atomic pair distance in radial direction,demonstrates the full-range structural information of condensed matter systems with different crystallinity and agglomeration.This review starts from the theoretical basis of total scattering and PDF.Refer to the differences of aggregation morphology and structural chemistry features,the representative examples with local structural novelty are shown.The specific introduction for the recent results about structural evolution demonstrate the distinct characteristics from short to long range during the application of the atomic pair distribution function combining insitu temperature field and reverse monte carlo method.The new viewpoint from the local structure to the chemical reaction,optimization of functional properties and responses to external fields is proposed.

关 键 词：全散射 原子对分布函数 凝聚态物质 局域结构 反向蒙特卡洛 

分 类 号：O61[理学—无机化学] O64[理学—化学]