Electronic Structure of Hexacene and Interface Properties on Au(110)
Electronic Structure of Hexacene and Interface Properties on Au(110)
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DOI：
10.1021/acs.jpcc.8b04274
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发表时间：
2018-08-30
影响因子：
3.7
通讯作者：
Chasse, Thomas
中科院分区：
文献类型：
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作者：
Grueninger, Peter;Polek, Malgorzata;Chasse, Thomas
虽然并六苯是在1939年首次合成的，但对未来应用和基础研究感兴趣的薄膜性质从未被研究过。因此，我们通过还原6，15-并六苯醌合成并六苯，蒸发并六苯，并在Au（110）上生长可变厚度的膜。这使我们能够研究的电子性质和分子取向的散装以及在分子-金属界面的X射线吸收光谱（XAS）和光电子能谱。多层并六苯膜的价带谱进行了比较，从密度泛函理论计算得到的电子态。C是核心水平的光谱显示了典型的卫星结构的扩展芳香it系统，类似于并五苯。XAS表明各向异性随着膜厚度的减小而增加，并且表明并六苯几乎平坦地位于Au（110）衬底上。XAS谱的不同峰形随膜厚的变化，以及价带谱和C is卫星结构的变化，表明在界面处分子态与Au（110）衬底态之间存在较强的电子耦合。
Although hexacene was first synthesized in 1939, the thin film properties, which are interesting for future applications and fundamental research, have never been investigated. Therefore, we synthesized hexacene by reduction of 6,15-hexacenequinone, evaporated hexacene, and grew films of variable thicknesses on Au(110). This allowed us to study the electronic properties and molecular orientations in the bulk as well as at the molecule-metal interface by X-ray absorption spectroscopy (XAS) and photoelectron spectroscopy. Valence band spectra of a multilayer hexacene film are compared to those of electronic states obtained from density functional theory calculations. C is core-level spectra show typical satellite structures of the extended aromatic it-system, similar to pentacene. XAS shows that anisotropy rises with decreasing film thickness and indicates that hexacene is almost flat lying on the Au(110) substrate. The different peak shapes of XAS spectra as a function of the film thickness, as well as changes in valence band spectra and C is satellite structures, indicate a strong electronic coupling of the molecular states with the states of the Au(110) substrate at the interface.