A clear understanding of electrode–molecule interfaces is a prerequisite for the rational engineering of future generations of nanodevices that will rely on single-molecule coupling between components. With a model system, we reveal a peculiar dependence on interfaces in all graphene nanoribbon-based carbon molecular junctions. The effect can be classified into two types depending on the intrinsic feature of the embedded core graphene nanoflake (GNF). For metallic GNFs with |N_A − N_B| = 1, good/poor contact transparency occurs when the core device aligns with the center/edge of the electrode. The situation is reversed when a semiconducting GNF is the device, where N_A = N_B. These results may shed light on the design of real connecting components in graphene-based nanocircuits.

中文翻译：

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基于石墨烯纳米带的分子连接中的选择性界面透明性†

对电极-分子界面的清晰理解是合理设计下一代纳米器件的先决条件，而纳米器件将依赖于组件之间的单分子耦合。通过模型系统，我们揭示了在所有基于石墨烯纳米带的碳分子结中对界面的特殊依赖性。根据嵌入的核心石墨烯纳米薄片（GNF）的固有特征，该效应可分为两种类型。对于具有|的金属GNF，N _A − N _B | = 1时，当核心设备与电极的中心/边缘对齐时，会出现良好/较差的接触透明度。当使用半导体GNF时情况相反，其中N _A = N _B。这些结果可能为基于石墨烯的纳米电路中实际连接组件的设计提供启发。