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Theoretical characterization of the adsorption configuration of pyrrole on Si(100) surface by x-ray spectroscopy |
| Hao-Qing Li(李好情), Jing Ming(明静), Zhi-Ang Jiang(姜志昂), Hai-Bo Li(李海波), Yong Ma(马勇), and Xiu-Neng Song(宋秀能)† |
| School of Physics and Electronics, Shandong Normal University, Jinan 250358, China |
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Abstract The possible configurations of pyrrole absorbed on a Si(100) surface have been investigated by x-ray photoelectron spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra. The C-1s XPS and NEXAFS spectra of these adsorption configurations have been calculated by using the density functional theory (DFT) method and full-core hole (FCH) approximation to investigate the relationship between the adsorption configurations and the spectra. The result shows that the XPS and NEXAFS spectra are structurally dependent on the configurations of pyrrole absorbed on the Si(100) surface. Compared with the XPS, the NEXAFS spectra are relatively sensitive to the adsorption configurations and can accurately identify them. The NEXAFS decomposition spectra produced by non-equivalent carbon atoms have also been calculated and show that the spectral features vary with the diverse types of carbon atoms and their structural environments.
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Received: 06 March 2023
Revised: 24 July 2023
Accepted manuscript online: 27 July 2023
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PACS:
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61.05.cj
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(X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.)
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31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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31.15.A-
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(Ab initio calculations)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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| Fund: Project supported by the Shandong Provincial Natural Science Foundation, China (Grant Nos. ZR2022MA025 and ZR2020MA077). |
Corresponding Authors:
Xiu-Neng Song
E-mail: xiuneng@sdnu.edu.cn
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Cite this article:
Hao-Qing Li(李好情), Jing Ming(明静), Zhi-Ang Jiang(姜志昂), Hai-Bo Li(李海波), Yong Ma(马勇), and Xiu-Neng Song(宋秀能) Theoretical characterization of the adsorption configuration of pyrrole on Si(100) surface by x-ray spectroscopy 2024 Chin. Phys. B 33 026102
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