- 期刊
倒晶格空間與真實空間晶體結構解析
Crystalline Structure Determination from Reciprocal Space and Real Space
摘要
結晶態物質其立體結構的解析，有助於許多化學家、物理學家與材料科學家們，了解研究目標材料的本質行為。材料合成與應用的發展，由微米尺度演進至亞微米和奈米尺度。如此大幅度的立體尺度變化，導致無法獲得適用於單晶結構鑑定的晶體。針對此類型粉末材料，『高解析度X光粉末繞射』實驗成為首選。從倒晶格空間中，摘取繞射訊號，回算得整體平均結構資訊，如此提供了可靠的三維結構資訊。無獨有偶，材料中短程有序的行為所呈現的分子或原子局部結構，則能以『X光全散射』實驗，搭配『成對分佈函數分析』，將倒晶格空間資訊傅立葉轉換成真實空間資訊，解析真實空間下分子與原子排列分佈的狀態。本文以『台灣光子源高解析度粉末繞射實驗站』執行的各式案例為媒介，介紹雙重空間解析能力的優勢與展望。
並列摘要
The structure determination of crystalline materials plays a significant role for many chemists, physicists, and materials scientists in comprehending the fundamental behaviors of the materials they study. As the development of material synthesis and applications has progressed from the micrometer scale to the submicron and nanoscale, the substantial change in material dimensions has led to difficulties in obtaining suitable crystals for single crystal structure determination. For such powder materials, high-resolution powder X-ray diffraction (HRPXRD) experiments become the preferred choice. By extracting diffraction signals from reciprocal space, the overall average structural information is deduced, thus providing reliable three-dimensional structural insights. Coincidentally, the behavior of short-range ordering in materials, which is exhibited by the local structure of molecules or atoms, can be analyzed using the "X-ray total scattering" experiment combined with "pair distribution function analysis". This enables the Fourier transformation of reciprocal space information into real space information, allowing the deciphering of the arrangement and distribution of molecules and atoms in real space. This paper employs various cases executed at the Taiwan Photon Source High-Resolution Powder Diffraction Beamline (TPS19A-HRPXRD) as a medium to exhibit the advantages and prospects of the dual-space analysis capability.