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

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. •C70 and nitrogen-doped C69N derivatives are identified by x-ray spectra at DFT level.•The spectral peaks of C 1s XPS are assigned by the DFT calculation.•The different mono-nitrogen-doped C69N isomers can be identified by NEXAFS spectrum. [Display omitted]