On the prediction of core level binding energies in molecules, surfaces and solids.
On the prediction of core level binding energies in molecules, surfaces and solids.
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分子、表面和固体中核心水平结合能的预测。
DOI：
10.1039/c7cp08503f
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
F. Illas
中科院分区：
文献类型：
--
作者：
F. Viñes;C. Sousa;F. Illas
核心水平的结合能，直接测量的X射线光电子能谱（XPS），提供了独特的信息，在一个给定的系统中的原子的化学环境。然而，扩展系统中XPS的解释可能并不简单，需要理论的帮助。不同的国家的最先进的理论方法通常用于接近核心水平结合能和它们的变化相对于一个给定的参考进行审查和批判性评估，特别强调最近开发的理论方法，并侧重于未来的应用在材料和表面科学。
Core level binding energies, directly measured by X-ray photoelectron spectroscopy (XPS), provide unique information regarding the chemical environment of atoms in a given system. However, interpretation of XPS in extended systems may not be straightforward and requires assistance from theory. The different state-of-the-art theoretical methods commonly used to approach core level binding energies and their shifts with respect to a given reference are reviewed and critically assessed with special emphasis on recently developed theoretical methods and with a focus on future applications in materials and surface sciences.