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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular and Electronic Structure of Self-Assembled Monolayers Containing Ruthenium(ll) Complexes on Gold Surfaces
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Molecular and Electronic Structure of Self-Assembled Monolayers Containing Ruthenium(ll) Complexes on Gold Surfaces

机译：金表面含钌（II）配合物的自组装单分子层的分子和电子结构

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摘要

Ru(II) bipyridyl complexes were covalently bonded to self-assembled monolayers (SAM) on Au surfaces. Their molecular and electronic structure was studied by means of polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS), photoelectron spectroscopies, scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. We found that attaching the Ru complex to the SAM does not cause great modifications to its molecular structure, which retains the alkyl chain 30 deg tilted with respect to the surface normal. Furthermore, the Ru center is located 20 A away from the metal surface, i.e., at a sufficient distance to prevent direct electronic interaction with the substrate. Indeed the electronic structure of the Ru complex is similar to that of the free molecule with a HOMO molecular orbital mainly based on the Ru center located 2.1 eV below the Fermi edge and the LUMO molecular orbital based on the bipyridine groups located 1 eV above the Fermi level.
机译：Ru（II）双吡啶基络合物共价键合到Au表面的自组装单层（SAM）。通过偏振调制红外反射吸收光谱（PM-IRRAS），光电子能谱，扫描隧道显微镜（STM）和密度泛函理论（DFT）计算研究了它们的分子和电子结构。我们发现，将Ru配合物连接到SAM不会对其分子结构造成很大的改变，这使烷基链相对于表面法线倾斜了30度。此外，Ru中心位于距金属表面20A的位置，即，具有足够的距离以防止与基板的直接电子相互作用。实际上，Ru络合物的电子结构类似于具有HOMO分子轨道的自由分子，其主要基于位于Fermi边缘以下2.1 eV的Ru中心和基于位于Fermi之上1 eV的联吡啶基的LUMO分子轨道水平。

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