Geometric and Electronic Structures of Pyrazine Molecule Chemisorbed on Si(100) Surface by XPS and NEXAFS Spectroscopy  

吡嗪分子在硅(100)面吸附构型的XPS和NEXAFS谱理论研究

作　　者：Xiu-neng Song Huan-yu Ji Juan Lin Ruo-yu Wang Yong Ma Chuan-kui Wang 宋秀能;季桓宇;林娟;王若宇;马勇;王传奎(山东师范大学物理与电子科学学院,济南250014)

机构地区：[1]School of Physics and Electronics,Shandong Normal University,Ji'nan 250014,China

出　　处：《Chinese Journal of Chemical Physics》2020年第4期417-426,I0001,共11页化学物理学报（英文）

基　　金：the National Natural Science Foundation of China(No.11874242,No.11804196,No.11804197);support provided by China Scholarship Council(CSC)for Yong Ma to Royal Institute of Technology(KTH)is acknowledged;support of the Taishan Scholar Project of Shandong Province。

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 nano-devices,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 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.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：Chemisorption/physisorption Adsorbates on surfaces X-ray absorption spectroscopy Photoemission and photoelectron spectra 

分 类 号：O647.3[理学—物理化学]