铜和银（111）面模板法生长卟吩薄膜
Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver
摘要：
用X射线光电子能谱学（XPS）、近边X射线吸收精细结构谱（NEXAFS）和密度泛函理论（DFT）对模板法生长的卟啉基元（2 H-P）进行了表征。DFT模拟允许将复杂的XPS和NEXAFS特征解卷积为源自五个不等价碳原子的贡献，这些碳原子可以分为C-N和C-C键合物种。偏振相关的NEXAFS测量揭示了一个有趣的组织行为：在Cu（111）和Ag（111）上，对于覆盖率高达一个单层，分子吸附未变形和平行于各自的金属表面。然而，在增加覆盖率时，薄膜中分子的取向取决于生长条件。在低温（LT）下沉积的多层膜在两个衬底上表现出相似的平均倾斜角（相对于表面平面为30度）。相反，对于在室温下生长的多层膜，存在明显不同的情况。在Cu（111）上，薄膜厚度自限制为大约两层的覆盖，而在Ag（111）上，可以容易地生长多层膜，并且与体2 H-P晶体相反，分子垂直于表面取向。分子取向的这种差异导致C 1 s XPS签名的修改后的线形，这取决于入射光子能量，这是通过与深度分辨DFT计算的比较来解释的。不同堆叠的分子的电离能的模拟没有显示包装诱导的多层XP光谱的修改的迹象，从而表明，单分子计算的多层数据的比较是合理的。
英文摘要：
The templated growth of the basic porphyrin unit, free-base porphine (2H-P), is characterized by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy measurements and density functional theory (DFT). The DFT simulations allow the deconvolution of the complex XPS and NEXAFS signatures into contributions originating from five inequivalent carbon atoms, which can be grouped into C-N and C-C bonded species. Polarization-dependent NEXAFS measurements reveal an intriguing organizational behavior: On both Cu(111) and Ag(111), for coverages up to one monolayer, the molecules adsorb undeformed and parallel to the respective metal surface. Upon increasing the coverage, however, the orientation of the molecules in the thin films depends on the growth conditions. Multilayers deposited at low temperatures (LT) exhibit a similar average tilting angle (30 degree relative to the surface plane) on both substrates. Conversely, for multilayers grown at room temperature a markedly different scenario exists. On Cu(111) the film thickness is self-limited to a coverage of approximately two layers, while on Ag(111) multilayers can be grown easily and, in contrast to the bulk 2H-P crystal, the molecules are oriented perpendicular to the surface. This difference in molecular orientation results in a modified line-shape of the C 1s XPS signatures that is dependent on the incident photon energy, which is explained by comparison with depth-resolved DFT calculations. Simulations of ionization energies for differently stacked molecules show no indication for a packing-induced modification of the multilayer XP spectra, thus indicating that the comparison of single molecule calculations to multilayer data is justified.
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