Current-induced bond rupture in single-molecule junctions
Current-induced bond rupture in single-molecule junctions
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DOI：
10.1103/physrevb.97.235452
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发表时间：
2018-06-29
影响因子：
3.7
通讯作者：
Thoss, M.
中科院分区：
文献类型：
--
作者：
Erpenbeck, A.;Schinabeck, C.;Thoss, M.
单分子结中的电子振动耦合可能导致电流诱导键断裂，因此是分子结稳定性的重要机制。我们采用量子主方程方法结合准经典的Escherichfest方法来模拟电流诱导的单分子结中的键断裂。采用一般模型的分子结与解离核电位，我们分析了潜在的机制。特别是，我们调查的解离概率上施加的偏置电压和分子铅耦合强度的依赖关系。结果表明，外加偏压不仅可以导致分子结的解离，而且在一定条件下还可以增加分子的稳定性。
Electronic-vibrational coupling in single-molecule junctions may result in current--induced bond rupture and is thus an important mechanism for the stability of molecular junctions. We use the hierarchical quantum master equation method in combination with the quasiclassical Ehrenfest approach for the nuclear degrees of freedom to simulate current-induced bond rupture in single-molecule junctions. Employing generic models for molecular junctions with dissociative nuclear potentials, we analyze the underlying mechanisms. In particular, we investigate the dependence of the dissociation probability on the applied bias voltage and the molecule-lead coupling strength. The results show that an applied bias voltage can not only lead to dissociation of the molecular junction, but under certain conditions can also increase the stability of the molecule.