Electron transport across a molecular junction is characterized by an energy-dependent transmission function. The transmission function accounts for electrons tunneling through multiple molecular orbitals (MOs) with different phases, which gives rise to quantum interference (QI) effects. Because the transmission function comprises both interfering and noninterfering effects, individual interferences between MOs cannot be deduced from the transmission function directly. Herein, we demonstrate how the transmission function can be deconstructed into its constituent interfering and noninterfering contributions for any model molecular junction. These contributions are arranged in a matrix and displayed pictorially as a QI map, which allows one to easily identify individual QI effects. Importantly, we show that exponential conductance decay with increasing oligomer length is primarily due to an increase in destructive QI. With an ability to “see” QI effects using the QI map, we find that QI is vital to all molecular-scale electron transport.

中文翻译：

---

可视化分子连接中的量子干扰

跨分子结的电子传输的特征在于能量依赖的传输函数。传输函数解释了电子穿过具有不同相位的多个分子轨道（MO）的隧穿，这引起了量子干扰（QI）效应。由于传输功能同时包括干扰和非干扰效应，因此无法直接从传输功能中推导出MO之间的各个干扰。在这里，我们演示了如何将传递函数解构为任何模型分子连接的构成干扰和非干扰贡献。这些贡献以矩阵形式排列，并以图形形式显示为QI图，这使人们可以轻松识别各个QI效果。重要的，我们表明，随着低聚物长度的增加，指数电导衰减主要是由于破坏性QI的增加。通过使用QI图“看到” QI效应的能力，我们发现QI对于所有分子级电子传输都是至关重要的。