标题： 理解铼(I)化合物单分子中的电荷传输：一种计算方法 显示英文标题

标题： Understanding Charge Transport in Single Molecule of Rhenium(I) Compounds: A Computational Approach

摘要： 理解单分子结的电学特性和相应的输运模型至关重要。已经有许多关于基于有机化合物的单分子结的报道。然而，基于有机金属化合物的单分子结尚未被探索。已知Re(I)有机金属化合物表现出有趣的光物理性质，这些性质被研究用于光催化和发光二极管，但尚未在分子电子学中被探索。在这项工作中，精心选择了对两种具有Re-P和Re-N-N连接的Re(I)羰基配合物的I-V特性进行理论模型研究。 Au/Re(I)-配合物/Au单分子结中的隧穿和跳跃输运分别由Landauer公式和Marcus理论控制。有趣的是，分子结构的变化导致结功能和电荷传导机制的显著变化。影响器件特性的物理参数，如偶极矩、分子-电极耦合强度、电压分配因子和温度，已被广泛研究，这提供了对特性和器件设计的调节。发现具有联吡啶连接的Re配合物中的主要跃迁电流是观察到的不对称电学（I-V）行为的原因。我们的工作为构建各种基于有机金属化合物的分子结铺平了道路，以理解电子功能和潜在的输运机制。 显示英文摘要

摘要： Understanding electrical characteristics and corresponding transport models at single molecular junctions is crucial. There have been many reports on organic compounds-based single molecular junctions. However, organometallic compounds-based single molecular junctions have not been explored yet. Re(I) organometallic compounds are known to exhibit intriguing photophysical properties scrutinized for photocatalysis, and light-emitting diodes but have not been explored in molecular electronics. In this work, a theoretical model study on the I-V characteristics of two Re(I)-carbonyl complexes bearing Re-P and Re-N-N linkage has been meticulously chosen. Tunneling and hopping transport in Au/Re(I)-complex/Au single-molecule junctions are governed by Landauer-formalism and the Marcus theory, respectively. Interestingly, variations in molecular architecture culminate in notable variations in junction functionality and mechanism of charge conduction. Physical parameters influencing the device characteristics such as dipole moment, molecule-electrode coupling strength, voltage division factor, and temperature have been extensively studied which offers modulation of the characteristics and device design. The dominant hopping current in Re complex bearing bipyridine linkage was found to be responsible for the observed asymmetric electrical (I-V) behavior. Our work paves the way for constructing various organometallic compounds-based molecular junctions to understand electronic functions and the underlying transport mechanisms.