1, 1, 2, 3, 4, 5-六苯基硅杂环戊二烯X射线谱的理论研究

doi:10.3866/PKU.WHXB201601291

Abstract

Abstract:

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.

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

Xiu-Neng SONG,Guang-Wei WANG,Yan CHANG,Yong MA,Chuan-Kui WANG. Theoretical Study on X-Ray Spectroscopy of 1, 1, 2, 3, 4, 5-Hexaphenylsilole[J].Acta Phys. -Chim. Sin., 2016, 32(4): 943-949.

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

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