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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Densely Packed ZnTPPs Monolayer on the Rutile TiO2(110)-(1 x 1) Surface: Adsorption Behavior and Energy Level Alignment
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Densely Packed ZnTPPs Monolayer on the Rutile TiO2(110)-(1 x 1) Surface: Adsorption Behavior and Energy Level Alignment

机译：金红石TiO2（110）-（1 x 1）表面上的致密堆积ZnTPPs单层：吸附行为和能级对齐。

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摘要

The adsorption of a densely packed zinc(II) tetraphenylporphyrin monolayer on a rutile TiO2(110)-(1 X 1) surface has been studied using a combination of experimental and theoretical methods, aimed at analyzing the relation between adsorption behavior and barrier height formation. The adsorption configuration of ZnTPP was determined from scanning tunnel microscopy (STM) imaging, density functional theory (DFT) calculations, and STM image simulation. The corresponding energy alignment was experimentally determined from X-ray and UV-photoemission spectroscopies and inverse photoemission spectroscopy. These results were found in good agreement with an appropriately corrected DFT model, pointing to the importance of local bonding and intermolecular interactions in the establishment of barrier heights.
机译：结合实验和理论方法研究了金红石型TiO2（110）-（1 X 1）表面上致密堆积的四苯基锌卟啉锌单层的吸附，旨在分析吸附行为与势垒高度形成之间的关系。 。 ZnTPP的吸附构型由扫描隧道显微镜（STM）成像，密度泛函理论（DFT）计算和STM图像模拟确定。从X射线和UV光发射光谱学和逆光发射光谱学实验确定了相应的能量取向。发现这些结果与适当校正的DFT模型非常吻合，指出了在建立势垒高度时局部键合和分子间相互作用的重要性。

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