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