论文标题
使用GW建模大分子的X射线光电子光谱
Modeling X-ray Photoelectron Spectroscopy of Macromolecules Using GW
论文作者
论文摘要
我们提出了一种基于$ GW $方法的大分子的X射线光电子光谱（XP），以模拟X射线光电子光谱（XPS）。单声$ GW $（$ G_0W_0 $）是一种有前途的技术，可以计算准确的核心电子绑定能（BES）。但是，它在大分子上的应用仍然是不可行的。为了避免$ g_0w_0 $的计算成本，我们将大分子分解为可操作的构建块，例如孤立的单体，并总结每个组件的理论光谱，并按照其摩尔比加权。在这项工作中，我们通过将方法应用于四个测试聚合物和一架共聚物，并证明它与实验达成了极好的一致性，从而提供了第一个概念证明。该方法可通过将模拟光谱与实验性光谱进行比较，用于检索未知材料的组成和研究化学反应。
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) 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 $G_0W_0$, 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.
