物理化学学报 >> 2016, Vol. 32 >> Issue (4): 943-949.doi: 10.3866/PKU.WHXB201601291

论文 上一篇    下一篇

1, 1, 2, 3, 4, 5-六苯基硅杂环戊二烯X射线谱的理论研究

宋秀能,王广伟,常燕,马勇*(),王传奎   

  • 收稿日期:2015-11-25 发布日期:2016-04-07
  • 通讯作者: 马勇 E-mail:mayong@sdnu.edu.cn
  • 基金资助:
    国家自然科学基金(21303096, 11374195);山东省优秀中青年科学家科研奖励基金(BS2013CL016, BS2014CL039);中国博士后科学基金(2013M541951, 2014T70663);教育部留学回国人员科研启动基金和山东省高等学校青年骨干教师国内访问学者

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 E-mail:mayong@sdnu.edu.cn
  • 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

摘要:

近年来苯基硅杂环戊二烯作为一类高效的有机发光二极管材料被广泛研究。本工作利用密度泛函理论结合芯态空穴近似研究了1, 1, 2, 3, 4, 5-六苯基硅杂环戊二烯分子中碳原子K壳层和硅原子L壳层的X射线光电子能谱和近边X射线吸收精细结构谱,与实验谱线符合较好。通过理论结果对实验测量的1, 1, 2, 3, 4, 5-六苯基硅杂环戊二烯分子的X射线谱进行了分析和标定。我们发现碳原子K壳层X射线光电子能谱在低能区283.8eV处的谱峰是由于与硅原子成键的两个电负性较强的碳原子导致的。碳原子K壳层近边X射线吸收精细结构谱中最强的吸收峰与苯分子的吸收峰类似。硅原子L壳层近边X射线吸收精细结构谱两个主要吸收峰分别来自于σSi-C*πSi-Ph*跃迁。

关键词: 苯基硅杂环戊二烯, X射线光电子能谱, 近边X射线吸收精细结构谱, 密度泛函理论, 完全芯态空穴

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 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

MSC2000: 

  • O641