首页|Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

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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.

pyrrolesilicon surfacex-ray photoelectron spectroscopy(XPS)near-edge x-ray absorption fine structure(NEXAFS)

李好情、明静、姜志昂、李海波、马勇、宋秀能

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School of Physics and Electronics,Shandong Normal University,Jinan 250358,China

Shandong Provincial Natural Science Foundation,ChinaShandong Provincial Natural Science Foundation,China

ZR2022MA025ZR2020MA077

2024

10.1088/1674-1056/aceaeb

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(2)
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