Galleni Laura, Sajjadian Faegheh S, Conard Thierry, Escudero Daniel, Pourtois Geoffrey, van Setten Michiel J
Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.
Imec, Kapeldreef 75, 3001 Leuven, Belgium.
J Phys Chem Lett. 2022 Sep 22;13(37):8666-8672. doi: 10.1021/acs.jpclett.2c01935. Epub 2022 Sep 9.
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the method. Single-shot () is a promising technique to compute accurate core-electron binding energies (BEs). However, its application to large molecules is still unfeasible. To circumvent the computational cost of , we break the macromolecule into tractable building blocks, such as isolated monomers, and sum up the theoretical spectra of each component, weighted by their molar ratio. In this work, we provide a first proof of concept by applying the method to four test polymers and one copolymer and show that it leads to an excellent agreement with experiments. The method could be used to retrieve the composition of unknown materials and study chemical reactions, by comparing the simulated spectra with experimental ones.
我们提出一种基于该方法的简单加法方法来模拟大分子的X射线光电子能谱（XPS）。单次激发（）是一种计算精确的芯电子结合能（BEs）的有前途的技术。然而，它在大分子上的应用仍然不可行。为了规避的计算成本，我们将大分子分解为易于处理的结构单元，如孤立的单体，并将每个组分的理论光谱按其摩尔比加权后相加。在这项工作中，我们通过将该方法应用于四种测试聚合物和一种共聚物提供了首个概念验证，并表明它与实验结果非常吻合。通过将模拟光谱与实验光谱进行比较，该方法可用于获取未知材料的组成并研究化学反应。
