Abstract Nowadays, extensive research efforts are dedicated to understand the underlying transport mechanism of single-molecule junctions, which constitute the building blocks for a new illustration in the field of electronic devices known as “molecular electronics”. Using density functional theory (DFT) based computations combined with nonequilibrium Green's function (NEGF) transport methods, we have pointed out that an intramolecular proton transfer can control the conductance state of a gold-covalent organic framework (Au-TpBD) nanojunction. We have designed a gold-TpBD(keto) nanojunction and compute the current-voltage (I–V) characteristics of this nanojunction. The effects of functionalization on this current-voltage (I—V) nature have been investigated. We have also modeled the enol forms of the nanojunctions realized through intramolecular proton transfer mechanism. Our results have shown that these two tautomers exhibit different conductance properties over a wide range of bias voltages and therefore can be used as the “on” and “off” states of a switch.

中文翻译：

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通过质子转移实现金共价有机骨架纳米结的电导转换

摘要 如今，广泛的研究工作致力于了解单分子连接的潜在传输机制，这些连接构成了被称为“分子电子学”的电子设备领域新图解的基石。使用基于密度泛函理论 (DFT) 的计算结合非平衡格林函数 (NEGF) 传输方法，我们指出分子内质子转移可以控制金共价有机框架 (Au-TpBD) 纳米结的电导状态。我们设计了金-TpBD(keto) 纳米结并计算了该纳米结的电流-电压 (I-V) 特性。已经研究了功能化对这种电流-电压 (I-V) 性质的影响。我们还模拟了通过分子内质子转移机制实现的纳米结的烯醇形式。我们的结果表明，这两种互变异构体在很宽的偏置电压范围内表现出不同的电导特性，因此可以用作开关的“开”和“关”状态。