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首页> 外文期刊>Physical review >Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups
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Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups

机译：带有吡啶基锚固基团的硝基苯连接中电荷转移和能级排列的构象依赖性

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The alignment of molecular levels with the Fermi energy in single-molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study, which is based on density-functional theory calculations, we explore the zero-bias charge transfer and level alignment for nitro-bipyridyl-phenyl adsorbed between two gold surfaces which we find to vary significantly with the molecular conformation. The net charge transfer is the result of two opposing effects, namely, Pauli repulsion at the interface between the molecule and the leads, and the electron accepting nature of the NO_2 group, where only the latter which we analyze in terms of the electronegativity of the isolated molecules depends on the two intramolecular torsion angles. We provide evidence that the conformation dependence of the alignment of molecular levels and peaks in the transmission function can indeed be understood in terms of charge transfer for this system, and that other properties such as molecular dipoles do not play a significant role. Our study is relevant for device design in molecular electronics where nitrobenzene appears as a component in proposals for rectification, quantum interference, or chemical gating.
机译：分子水平与单分子结中的费米能量的对准是确定其电导率或量子干涉效应的可观察性的关键因素。在基于密度泛函理论计算的本研究中，我们探索了吸附在两个金表面之间的硝基联吡啶基苯基的零偏压电荷转移和能级排列，我们发现其随分子构象而显着变化。净电荷转移是两个相反作用的结果，即分子与导线之间的界面处的保利斥力以及NO_2基团的电子接受性质，其中只有后者是根据NO_2的电负性来分析的分离的分子取决于两个分子内扭转角。我们提供的证据表明，可以根据该系统的电荷转移确实理解分子水平和峰在传递函数中的排列的构象依赖性，并且其他性质（例如分子偶极子）不会发挥重要作用。我们的研究与分子电子学中的设备设计有关，其中硝基苯作为整流，量子干扰或化学门控提案的组成部分。

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