Electronic structure of a vapor-deposited metal-free phthalocyanine thin film -: art. no. 214723
Electronic structure of a vapor-deposited metal-free phthalocyanine thin film -: art. no. 214723
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DOI：
10.1063/1.1924539
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发表时间：
2005-06-01
影响因子：
4.4
通讯作者：
Siegbahn, H
中科院分区：
文献类型：
--
作者：
Alfredsson, Y;Brena, B;Siegbahn, H
本文从理论和实验上研究了无金属酞菁（H_2Pc）气相升华薄膜的电子结构。使用X射线吸收光谱（XAS），核心和价态的X射线光电子能谱（XPS），密度泛函理论（DFT）计算得到的原子特定的图片的占用和未占用的电子状态。的DFT计算允许从单个氮原子的实验N1s XAS和价XPS光谱的贡献的识别。这种无金属酞菁的全面研究是相关的，这些分子在分子电子学中的应用，并提供了一个坚实的基础，为确定各种取代基诱导的电子结构的修改。(c)2005年美国物理学会。
The electronic structure of a vapor-sublimated thin film of metal-free phthalocyanine (H2Pc) is studied experimentally and theoretically. An atom-specific picture of the occupied and unoccupied electronic states is obtained using x-ray-absorption spectroscopy (XAS), core- and valence-level x-ray photoelectron spectroscopy (XPS), and density-functional theory (DFT) calculations. The DFT calculations allow for an identification of the contributions from individual nitrogen atoms to the experimental N1s XAS and valence XPS spectra. This comprehensive study of metal-free phthalocyanine is relevant for the application of such molecules in molecular electronics and provides a solid foundation for identifying modifications in the electronic structure induced by various substituent groups. (c) 2005 American Institute of Physics.