含二茂铁中心的分支分子结相干隧穿中的量子干涉
Quantum interference in coherent tunnelling through branched molecular junctions containing ferrocene centers
摘要：
在我们的理论研究中，我们结合了非平衡格林函数（NEGF）的方法与密度泛函理论（DFT），我们调查的支链化合物含有二茂铁部分在两个分支，由于其金属中心的设计，允许由局部充电引起的不对称性。在这些化合物中的二茂铁部分连接到吡啶基锚定基团直接或通过炔属间隔基在一个间连接，我们还比较我们的结果与那些获得的相应的单支化分子与金属中心和锚之间的Meta位和对位连接。我们发现一个破坏性的量子干涉（DQI）功能的传输函数略低于最低未占分子轨道（LUMO），占主导地位的电导，即使是不带电的支链化合物与间隔基团插入。在分析的基础上映射的分子的范围内的结构特征，在我们的文章紧结合模型，我们确定的DQI最小值的结构源的吡啶锚定基团之间的通过空间耦合。我们还发现，局部充电上的分支之一，只改变电导约一个数量级，我们解释的分支化合物的相关分子轨道的空间分布。
英文摘要：
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferrocene moieties in both branches which due to their metal centers are designed to allow for asymmetry induced by local charging. In these compounds the ferrocene moieties are connected to pyridyl anchor groups either directly or via acetylenic spacers in a meta-connection where we also compare our results with those obtained for the respective single-branched molecules with both meta- and para-connections between the metal center and the anchors. We find a destructive quantum interference (DQI) feature in the transmission function slightly below the lowest unoccupied molecular orbital (LUMO) which dominates the conductance even for the uncharged branched compound with spacer groups inserted. In an analysis based on mapping the structural characteristics of the range of molecules in our article onto tight-binding models, we identify the structural source of the DQI minimum as the through-space coupling between the pyridyl anchor groups. We also find that local charging on one of the branches only changes the conductance by about one order of magnitude which we explain in terms of the spatial distributions of the relevant molecular orbitals for the branched compounds.
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