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The Geometric and Electronic Structures of the Pyrazine Molecule Chemisorbed on Si(100) Surface by XPS and NEXAFS Spectroscopy
Xiu-Neng Song
Shandong Normal University
Abstract:
The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nanodevices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory (DFT) with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification, which has been discussed in detail in this article. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.
Key words:  Pyrazine, Si(100) surface, density functional theory, X-ray photoelectron spectroscopy,near-edge X-ray absorption fine structure spectroscopy
FundProject:
The Geometric and Electronic Structures of the Pyrazine Molecule Chemisorbed on Si(100) Surface by XPS and NEXAFS Spectroscopy
宋秀能
School of Physics and Electronics, Shandong Normal University, Jinan, P. R. China
摘要:
The geometric and electronic structures of several possible adsorption configurations of the pyrazine (C4H4N2) molecule covalently attached to Si(100) surface, which is of vital importance in fabricating functional nanodevices, have been investigated using X-ray spectroscopies. The Carbon K-shell (1s) X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of predicted adsorbed structures have been simulated by density functional theory (DFT) with cluster model calculations. Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations. In contrast to the XPS spectra, it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100) systems can be well utilized for structural identification, which has been discussed in detail in this article. In addition, according to the classification of carbon atoms, the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.
关键词:  Pyrazine, Si(100) surface, density functional theory, X-ray photoelectron spectroscopy,near-edge X-ray absorption fine structure spectroscopy
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