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Interfacial charge rearrangement and intermolecular interactions : Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

机译：界面电荷重排和分子间相互作用：吸附在Ag（111）和Cu（111）上的游离碱卟啉的密度泛函理论研究

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We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

机译：我们采用分散校正的密度泛函理论研究四吡咯2H-卟啉（2H-P）在Cu（111）和Ag（111）上的吸附。系统地提取了对吸附物-底物和吸附物-吸附物相互作用的各种贡献，以分析该基本构件对卟啉基金属-有机纳米结构的自组装行为。该分析揭示了与可忽略的直接分散相互作用相反，底物介导的2H-P分子之间范德华相互作用的重要性。产生的净排斥相互作用使单分子吸附的实验观察趋势趋于合理。

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Mueller Moritz; Diller Katharina; Maurer Reinhard J.; Reuter Karsten;
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1. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111) [J] . Mueller Moritz, Diller Katharina, Maurer Reinhard J., The Journal of Chemical Physics . 2016,第2期

机译：界面电荷重排和分子间相互作用：吸附在Ag（111）和Cu（111）上的游离碱卟啉的密度泛函理论研究
2. Axial coordination and electronic structure of diatomic NO, CO, and O-2 molecules adsorbed onto Co-tetraphenylporphyrin on Au(111), Ag(111), and Cu(111): a density-functional theory study [J] . Chang Yun Hee, Kim Howon, Kahng Se-Jong, Dalton transactions: An international journal of inorganic chemistry . 2016,第42期

机译：在Au（111），Ag（111）和Cu（111）上吸附到四苯基卟啉上的双原子NO，CO和O-2分子的轴向配位和电子结构：密度泛函理论研究
3. Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface [J] . Maria Marta Branda, Norge C. Hernandez, Javier Fdez. Sanz The journal of physical chemistry, C. Nanomaterials and interfaces . 2010,第4期

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4. Lateral Interactions in O/Pt(111): Density-Functional Theory and Kinetic Monte Carlo [C] . A.P.J. Jansen, W.K. Offermans International Conference on Computational Scinece and Its Applications(ICCSA 2005) pt.1; 20050509-12; Singapore(SG) . 2005

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5. Dynamics and Interactions of Organic Molecules Bound to the Cu(111) Surface. [D] . Wyrick, Jonathan Eugene. 2013

机译：动力学和相互作用的有机分子绑定到Cu（111）表面。
6. 135-Benzenetribenzoic Acid on Cu(111) and Graphene/Cu(111):A Comparative STM Study [O] . Jun Li, Stefano Gottardi, Leonid Solianyk, -1

机译：Cu（111）和石墨烯/ Cu（111）上的135-苯三苯甲酸：STM比较研究
7. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111) [O] . Müller, Moritz, Diller, Katharina, Maurer, Reinhard J., 2015

机译：界面电荷重排和分子间相互作用：自由基卟啉吸附在ag（111）和ag（111）上的密度泛函理论研究的Cu（111）

Interfacial charge rearrangement and intermolecular interactions : Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

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