Citation: SONG Xiu-Neng, WANG Guang-Wei, CHANG Yan, MA Yong, WANG Chuan-Kui. Theoretical Study on X-Ray Spectroscopy of 1,1,2,3,4,5-Hexaphenylsilole[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 943-949. doi: 10.3866/PKU.WHXB201601291 shu

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

1.
School of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China

Corresponding author: MA Yong,
Received Date: 25 November 2015
Available Online: 28 January 2016
Fund Project: 国家自然科学基金(21303096, 11374195) (21303096, 11374195) 山东省优秀中青年科学家科研奖励基金(BS2013CL016, BS2014CL039) (BS2013CL016, BS2014CL039) 中国博士后科学基金(2013M541951, 2014T70663) (2013M541951, 2014T70663)

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 σ_Si-C^* and π_Si-Ph^* transitions.
- Benzene-based silole,
- X-ray photoelectron spectroscopy,
- Near-edge X-ray absorption fine structure spectroscopy,
- Density functional theory,
- Full core hole
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