Cyano-Functionalized Triarylamines on Au(111): Competing Intermolecular versus Molecule/Substrate Interactions
Cyano-Functionalized Triarylamines on Au(111): Competing Intermolecular versus Molecule/Substrate Interactions
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DOI：
10.1002/admi.201300025
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发表时间：
2014-02-13
影响因子：
5.4
通讯作者：
Stohr, Meike
中科院分区：
文献类型：
--
作者：
Gottardi, Stefano;Muller, Kathrin;Stohr, Meike
利用扫描隧道显微镜和密度泛函理论计算研究了氰基取代的三芳胺衍生物在Au(111)上的自组装。观察到两个不同的相，每个相由至少两个不同的氰基键合基序稳定。在第一相中，每个分子都涉及偶极耦合和氢键，而在第二相中，则存在偶极耦合、氢键和金属-配体相互作用。有趣的是，在样品保持在室温下的情况下，已经观察到金属-配体键的分子沉积，而人字形重建不受影响。建议为了建立这种键，金原子稍微移出表面以与氰基配体结合。尽管人字形重建完整，但发现金底物与氰基配体显着相互作用，影响构象和吸附几何形状，并导致分子取向的相关效应。
The self-assembly of cyano-substituted triarylamine derivatives on Au(111) is studied with scanning tunneling microscopy and density functional theory calculations. Two different phases, each stabilized by at least two different cyano bonding motifs are observed. In the first phase, each molecule is involved in dipolar coupling and hydrogen bonding, while in the second phase, dipolar coupling, hydrogen bonding and metal-ligand interactions are present. Interestingly, the metal-ligand bond is already observed for deposition of the molecules with the sample kept at room temperature leaving the herringbone reconstruction unaffected. It is proposed that for establishing this bond, the Au atoms are slightly displaced out of the surface to bind to the cyano ligands. Despite the intact herringbone reconstruction, the Au substrate is found to considerably interact with the cyano ligands affecting the conformation and adsorption geometry, as well as leading to correlation effects on the molecular orientation.