氮磷双掺杂单层石墨烯及其氧化物的x射线光谱理论研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-25 DOI:10.1016/j.cplett.2025.142431

Jiayuan Qi , Tao Gao, Yuling Wang, Ting Wang

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引用次数: 0

摘要

研究了8种N， P共掺杂石墨烯分子及其可能的氧化衍生物的几何电子结构，并在密度泛函理论（DFT）水平上模拟了它们的c1s和n1s x射线光电子能谱（XPS）和近边x射线吸收精细结构能谱（NEXAFS）。模拟光谱与实验结果吻合较好。结合XPS光谱和NEXAFS光谱可以为8个N， P双掺杂石墨烯分子的结构鉴定提供有效的信息。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical study of nitrogen and phosphorus dual-doped monolayer graphene and its oxides by X-ray spectroscopy

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Theoretical study of nitrogen and phosphorus dual-doped monolayer graphene and its oxides by X-ray spectroscopy

The geometrical electronic structures of eight N, P co-doped graphene molecules and their possible oxidized derivatives have been explored as well as their C 1 s and N 1 s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure spectra (NEXAFS) have been simulated at the density functional theory (DFT) level. The simulated spectra agree good with the experimental results. The combination of the XPS spectra and NEXAFS spectra can give effective information for the structural identification of the eight N, P double-doped graphene molecules.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.