Local structures of nitrogen-doped graphdiynes determined by computational X-ray spectroscopy
Local structures of nitrogen-doped graphdiynes determined by computational X-ray spectroscopy
复制标题
通过计算 X 射线光谱测定氮掺杂石墨二炔的局部结构
DOI：
10.1016/j.carbon.2019.04.045
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发表时间：
2019-08-01
期刊：
影响因子：
10.9
通讯作者：
Luo, Yi
中科院分区：
文献类型：
--
作者：
Ma, Yong;Lin, Juan;Luo, Yi
Nitrogen doping is an important method to modulate electronic structure of two-dimensional carbon materials. The properties of the doped systems are heavily dependent on the local structure of nitrogen dopants involved, which are often determined by experimental X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) at the nitrogen K-edge. In the present work, the N1s XPS and NEXAFS spectra of nitrogen-doped graphdiynes have been accurately calculated at the density functional theory level. Five representative nitrogen-dopants in graphdiynes, namely [pyridinic, amino, graphitic, and two sp-hybridized N (sp-N-1 and sp-N-2) local structures], are fully examined, from which all experimental features could be correctly assigned. The calculated results can be used to determine the ratio of different nitrogen dopants in graphdiyne at different elevated temperatures reported in previous experiments. Our findings provide the basic references for structure determination of nitrogen doped graphdiyne and new understanding of the underlying structure-property relationships. (C) 2019 Elsevier Ltd. All rights reserved.
