用于解释XPS实验测量结果的计算预测N 1s结合能的通用校准,Langmuir

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用于解释XPS实验测量结果的计算预测N 1s结合能的通用校准
Langmuir ( IF 3.7 ) Pub Date : 2017-10-05 00:00:00 , DOI: 10.1021/acs.langmuir.7b02301
Jing Zhao ₁ , Fei Gao ₁ , Sidharam P. Pujari ₂ , Han Zuilhof _{2,

3,

4} , Andrew V. Teplyakov ₁

Affiliation

计算预测的N 1s核心能级能量通常用于解释用X射线光电子能谱获得的实验测量值。这项工作使用B3LYP泛函和两个常用基集比较了考夫曼定理在核心电子中的应用，分析了与计算数据和实验数据进行比较的相关因素，并提出了几种相关关系，可以准确地预测N 1s结合能。第一个相关性是通过在特征明确的有机单分子层上一系列已知的含氮官能团获得的。然后可以将该方法可靠地扩展到硅表面上的许多含氮化学系统，其中仅基于多种分析技术才提出了氮原子化学环境的性质。在大多数情况下，XPS分析与建议的结构一致，但对于结论性分配并不总是足够的。第三，试图将金属中的含氮体系也包括在内。尽管在这种情况下尽管采取了公认的过于简化的方法（金属表面由单个原子近似），但是尽管在这种情况下发现了明显的异常值，但是观察到的相关性在实验上仍然有用。最后，我们重新检查了实验C1s数据与理论C1s数据之间的相关性，

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Universal Calibration of Computationally Predicted N 1s Binding Energies for Interpretation of XPS Experimental Measurements

Computationally predicted N 1s core level energies are commonly used to interpret the experimental measurements obtained with X-ray photoelectron spectroscopy. This work compares the application of Koopmans’ theorem to core electrons using the B3LYP functional with two commonly used basis sets, analyzes the factors relevant to the comparison of the computational with experimental data, and presents several correlations that allow an accurate prediction of the N 1s binding energy. The first correlation is obtained with a series of known nitrogen-containing functional groups on well-characterized organic monolayers. This approach can then be reliably extended to a number of nitrogen-containing chemical systems on silicon surfaces in which the nature of the chemical environment of nitrogen atoms had only been proposed based on a number of analytical techniques. In most of those cases, the XPS analysis is consistent with the proposed structures, but is not always sufficient for conclusive assignments. Third, it was attempted to also include N-containing systems on metals. Despite the admittedly oversimplified approach taken in this case (the metal surface is approximated by a single atom), the observed correlations are still experimentally useful, although in this case significant outliers are found. Finally, previously published correlations between experimental and theoretical C 1s data were reexamined, yielding a set of correlations that allow experimentalists to predict C 1s and N 1s XPS spectra with high accuracy.

更新日期：2017-10-05

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