Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (4): 943-949.doi: 10.3866/PKU.WHXB201601291

• ARTICLE • Previous Articles     Next Articles

Theoretical Study on X-Ray Spectroscopy of 1, 1, 2, 3, 4, 5-Hexaphenylsilole

Xiu-Neng SONG,Guang-Wei WANG,Yan CHANG,Yong MA*(),Chuan-Kui WANG   

  • Received:2015-11-25 Published:2016-04-07
  • Contact: Yong MA
  • Supported by:
    the National Natural Science Foundation of China(21303096, 11374195);Promotive Research Fund for Young and Middle-Aged Scientists of Shandong Province, China(BS2013CL016, BS2014CL039);China Postdoctoral Science Foundation(2013M541951, 2014T70663);Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry, and Program of Domestic Study for Young Scholar of University in Shandong Province Sponsored by Shandong Provincial Educational Department, China


As an effective organic light-emitting diode, the benzene-based silole has recently been widely researched. We calculate the carbon K edge and silicon L edge X-ray photoelectron spectroscopy and nearedge X-ray absorption fine structure spectroscopy of the 1, 1, 2, 3, 4, 5-hexaphenylsilole (HPS) molecule with density functional theory. The theoretical results match the available experimental spectra very well. The experimental X-ray spectra were analyzed and assigned by our theoretical results. It is found that the peak at 283.8 eV in the carbon K edge X-ray photoelectron spectroscopy is caused by the two carbon atoms bonding with the silicon atom. The carbon K edge near-edge X-ray absorption fine structure spectroscopy possesses a strong resonance absorption similar with that observed for a benzene molecule. The two main resonances in silicon L edge near-edge X-ray absorption fine structure spectroscopy were assigned to σSi-C* and πSi-Ph* transitions.

Key words: Benzene-based silole, X-ray photoelectron spectroscopy, Near-edge X-ray absorption fine structure spectroscopy, Density functional theory, Full core hole