Herein, we report how tuning of molecule-electrode coupling strength can turn on the coupling of tunnelling electrons with vibrational modes of central molecule in the two-probe configuration of Hf@C28 self-assembled between two Au(1 1 1) electrodes and thereby activating inelastic transmission path. The in silico study compares quantum transport properties of optimized configuration having C-Au bond length of 2.01 Å (weakly-bound), with strongly-bound configuration having C-Au bond length of 1.6 Å. It is observed that in weak-coupling the inelastic transmission coefficient is insignificant, however with strong-coupling symmetric and asymmetric part of inelastic transmission together contributes to rise in inelastic current. This rise in inelastic current is attributed to the resonance of phononic vibration corresponding to low-energy phonon-mode and energy of tunnelling electron close to applied bias 0.15–0.25 V. Observed results have been substantiated through an analysis of high density in-phase transmission pathways within the molecular part mediated by resonating electrons and phonon modes.

在这里，我们报告分子电极耦合强度的调节如何打开在两个Au（1 1 1）电极之间自组装的Hf @ C28的双探针结构中中心分子的振动模的隧穿电子的耦合，从而激活非弹性传输路径。硅计算机研究比较了C-Au键长为2.01Å（弱键）的优化构型与C-Au键长为1.6Å的强键构型的量子传输性能。可以看出，在弱耦合中，非弹性传递系数并不重要，但是，在强耦合中，非弹性传递的对称和非对称部分共同导致非弹性电流的增加。