Lithium Intercalation of Phenyl-Capped Aniline Dimers: A Study by Photoelectron Spectroscopy and Quantum Chemical Calculations

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• 作者：Ivo Kuritka ; Fabrizia Negri ; Giorgia Brancolini ; Christian Suess ; William R. Salaneck ; Rainer Friedlein
• 刊名：Journal of Physical Chemistry B
• 出版年：2006
• 出版时间：September 28, 2006
• 年：2006
• 卷：110
• 期：38
• 页码：19023 - 19030
• 全文大小：366K
• 年卷期：v.110,no.38(September 28, 2006)
• ISSN：1520-5207

文摘

Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as amodel for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantumchemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilinesis only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkableand highly localized at N-atomic sites, where configurations are energetically favored in which both N atomsof the dimers are bound to Li atoms. Conversion of nitrogen sites is different for the two forms of anilinedimers and incomplete up to high intercalation levels, indicating a pronounced role of solid-state effects inthe formation of such compounds.