论文标题
几乎取代的振动模式在通过分子连接的电子传输中的作用
Role of Nearly-Degenerate Vibrational Modes in Electron Transport through a Molecular Junction
论文作者
论文摘要
我们考虑了一个开放的分子连接，其中电子与多模式声子耦合。使用平衡声子的主方程方法，我们表明几乎可以将几乎取代的声子模式映射到有效的单个模式中，这可能会导致计算成本明显降低。作为例证，我们将理论应用于OPV-5分子，并表明我们可以获得一致的电导光谱，同时通过数量级减少计算时间
We consider an open molecular junction in which electrons are coupled to multi-mode phonons. Using a master equation approach for equilibrated phonons, we show that nearly-degenerate phonon modes can be mapped into an effective single mode, which can result in a noticeable reduction of computational costs. As an illustration, we apply our theory to the OPV-5 molecule and show that we can obtain the consistent conductance spectra while reducing the computational time by orders of magnitude
