Metal-Coordination Network vs Charge Transfer Complex: The Importance of the Surface,The Journal of Physical Chemistry C

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Metal-Coordination Network vs Charge Transfer Complex: The Importance of the Surface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.jpcc.0c02166
Jonathan Rodrı́guez-Fernández ₁ , Koen Lauwaet ₂ , David Écija ₂ , Roberto Otero _{1,

2} , Rodolfo Miranda _{1,

2} , José M. Gallego ₃

Affiliation

Contrary to expectations based on solution chemistry, scanning tunneling microscopy results show that, on a Ag(111) surface, the formation of a TTF-TCNE charge transfer complex is favored over an already existent Ag-TCNE coordination network. Density functional theory calculations show that the reason behind this apparent abnormal behavior relies on the much stronger interaction of the Ag adatoms with the Ag crystal when compared to TTF. These results demonstrate that the standard hierarchy of intermolecular interactions must be carefully revised for organic systems adsorbed on solid surfaces, which may have important consequences for the development of organic-based devices.

中文翻译：

金属配位网络与电荷转移复合物：表面的重要性

与基于溶液化学的预期相反，扫描隧道显微镜结果表明，在Ag（111）表面上，TTF-TCNE电荷转移复合物的形成比已有的Ag-TCNE配位网络更受青睐。密度泛函理论计算表明，与TTF相比，这种明显的异常行为背后的原因取决于Ag吸附原子与Ag晶体之间更强的相互作用。这些结果表明，对于吸附在固体表面上的有机体系，必须仔细修改分子间相互作用的标准层次，这可能会对有机基器件的开发产生重要影响。

更新日期：2020-03-27

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