<br>使用 X 射线吸收和 X 射线光电子能谱研究 Sc 化合物中的化学键合效应,Physical Chemistry Chemical Physics

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使用 X 射线吸收和 X 射线光电子能谱研究 Sc 化合物中的化学键合效应
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-01-04 , DOI: 10.1039/d3cp04108e
Anna Zimina _{1,

2} , Aline Léon ₃ , Ralph Steininger ₄

Affiliation

由于缺乏系统的系列光谱分析，除钪外，大多数过渡元素在离子-共价金属配合物 X 射线吸收过程中的化学键和电子相关效应的本质的理解上都取得了进展。参考光谱和钪化合物标准晶体学数据的缺乏。为了弥补这一差距，我们利用 Sc K 和 L _2,3吸收边的 X 射线吸收光谱 (XAS) 以及 X 射线光电子能谱 (XPS) 研究了八种 Sc 化合物的化学键合效应。事实上，XAS Sc K 边缘的精细结构反映了钪和配体之间形成的化学 sp ³类键，而 L _2,3边缘和 K 边缘的前边缘特征提供了对晶体的直接洞察配位化合物中 Sc 位点的场参数。 XPS 数据提供了有关因吸收高能 X 射线而引起的电子跃迁的核心电子的结合能信息。 XAS 和 XPS 通过获取块体和表面的 Sc 结构信息来相互补充。在此，通过光谱指纹 X 射线数据给出了基于 Sc 的众所周知的晶体材料的电子结构的全面信息。这将有助于通过对可用光谱指纹的系统评估来预测未知成分中化学键的形成。

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Chemical bonding effects in Sc compounds studied using X-ray absorption and X-ray photoelectron spectroscopies

Advances on understanding the nature of the chemical bonding and electron correlation effects during the X-ray absorption process in ionic–covalent metal complexes has been achieved for most of the transition elements, except for scandium, due to the lack of a systematic series of spectroscopic reference spectra and the shortage of standard crystallographic data on scandium compounds. To close the gap, the chemical bonding effects in eight Sc compounds are studied using X-ray absorption spectroscopy (XAS) at Sc K and L_2,3 absorption edges and X-ray photoelectron spectroscopy (XPS). Indeed, the fine structure of the XAS Sc K edge reflects the chemical sp³-like bond formed between scandium and the ligand while the L_2,3 edge and the pre-edge features of the K-edge provide a direct insight into the crystal field parameters at the Sc site in the coordination compound. The XPS data provide the information on binding energies of the core electrons involved in the electron transitions caused by the absorption of high energy X-rays. XAS and XPS complement each other by accessing the information on Sc structure on bulk and the surface. Herein, comprehensive information on the electronic structure of well-known crystalline materials based on Sc is given with spectroscopic fingerprints X-ray data. This will help to predict the formation of chemical bonds in the unknown components via the systematic evaluation of the available spectroscopic fingerprints.

更新日期：2024-01-04

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