Structural and spectral characterizations of mono-nitrogen doped C70 fullerene by soft X-ray spectroscopy

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-11-19 DOI:10.1016/j.chemphys.2024.112523

Zhi-Ang Jiang, Hai-Bo Li, Hao-Qing Zhu, Yong Ma, Xiu-Neng Song

引用次数: 0

Abstract

C70 fullerene and its five mono-nitrogen-doped C69N derivatives were identified by calculated x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra on density functional theory (DFT) level. The results show that the NEXAFS spectra are more ideal to identify C69N isomers accurately. Furthermore, the relationship between the spectra and local structures is discussed as well. The analysis of XPS and NEXAFS spectra for C69N isomers can help in understanding the preparation and modification of these materials and providing a theoretical foundation for the development of nitrogen-doped fullerenes.

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利用软 X 射线光谱分析单氮掺杂 C70 富勒烯的结构和光谱特征

通过在密度泛函理论（DFT）水平上计算 X 射线光电子能谱（XPS）和近边 X 射线吸收精细结构（NEXAFS）光谱，鉴定了 C70 富勒烯及其五种单氮掺杂的 C69N 衍生物。结果表明，近边 X 射线吸收精细结构光谱更适合准确识别 C69N 异构体。此外，还讨论了光谱与局部结构之间的关系。对 C69N 异构体的 XPS 和 NEXAFS 光谱分析有助于理解这些材料的制备和改性，并为掺氮富勒烯的开发提供理论基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.