2D Cu-TCNQ Metal–Organic Networks Induced by Surface Alloying,The Journal of Physical Chemistry C

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2D Cu-TCNQ Metal–Organic Networks Induced by Surface Alloying
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-12-17 , DOI: 10.1021/acs.jpcc.9b08430
J. D. Fuhr _{1,

2} , L. I. Robino ₂ , L. M. Rodrı́guez ₁ , A. Verdini ₃ , L. Floreano ₃ , H. Ascolani ₁ , J. E. Gayone _{1,

2}

Affiliation

We have studied the self-assembly of 7,7,8,8-tetracyanoquinodimethane molecules on the (3√2 × √2)R45° reconstruction of the SnCu(001) surface alloy by means of X-ray photoemission spectroscopy, scanning tunneling microscopy, near-edge X-ray absorption fine structure spectroscopy, and density functional theory calculations. Our results show that surface alloying strongly attenuates the chemical interaction of the molecule with the surface, but it does not inhibit the charge transfer from the substrate to the molecules. The assembly mechanism of the molecules is completely modified with respect to the bare Cu(001) surface. We show that, on the SnCu(100) surface alloy, the strong CN–Cu interaction drives the formation of different coordination structures with native Cu adatoms. We found that the flexible coordination chemistry of Cu allows the formation of three different stable phases, each one with the Cu ions in a different coordination geometry (coordinations 4, 3, and 2). Moreover, we show that both the formation of lateral H bonds between adjacent molecules and the interaction of the Cu ion with the substrate play determinant roles in the stabilization of the structures.

中文翻译：

表面合金化诱导二维Cu-TCNQ金属有机网络

我们研究了（3√2×√2）R上的7,7,8,8-四氰基喹二甲烷分子的自组装通过X射线光发射光谱，扫描隧道显微镜，近边缘X射线吸收精细结构光谱和密度泛函理论计算，对SnCu（001）表面合金进行45°重建。我们的结果表明，表面合金化会大大减弱分子与表面的化学相互作用，但不会抑制电荷从底物转移到分子上。相对于裸露的Cu（001）表面，分子的组装机理被完全改变。我们表明，在SnCu（100）表面合金上，强大的CN-Cu相互作用驱动了与天然Cu原子的不同配位结构的形成。我们发现，铜的柔性配位化学可以形成三个不同的稳定相，每个铜离子具有不同的配位几何形状（配位4、3和2）。此外，我们表明相邻分子之间的侧向H键的形成以及Cu离子与底物的相互作用都在结构稳定中起决定性作用。

更新日期：2019-12-18

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