Vibration effects, intramolecular interferences and switching in interacting molecular junctions

该项目的目的是通过两个引线之间的柔性有机分子结来提高对电荷传输的理解。我们专注于跨分子的电荷流和它们的扭转自由度之间的相互作用。我们将特别研究，如何分子的构象变化（从扭转运动或从充电效应）确定分子内耦合，从而动态地影响电导。我们将进一步研究是否可以使用具有固有偶极矩的特定分子侧基来操纵（例如通过外部门）分子构象，从而操纵电流。对于共轭分子，如三苯基，我们将解决交叉从相干量子输运单电子隧穿从两个互补的方法，非平衡绿色函数技术和广义主方程方法（包括相干）的约化密度矩阵。我们将采用（现实的）模型哈密顿，包括电子相关效应，以及与优先计划的其他小组合作，基于DFT和量子化学计算。

The aim of the project is to achieve an improved understanding of charge transport through flexible organic molecular junctions between two leads. We focus on the interplay between the charge flow across the molecules and their torsional degrees of freedom. We will study in particular, how the conformational changes of the molecules (from the torsional motion or from charging effects) determine intra-molecular couplings and thereby dynamically affect the conductance. We will further study whether specific molecular side groups with an intrinsic dipole moment can be used to steer (e.g. by an external gate) the molecular conformation and thereby the current. For (-conjugated molecules, such as triphenyl, we will address the crossover from coherent quantum transport to single-electron tunneling starting from two complementary approaches, non-equilibrium Green function techniques and a generalized master equation approach (including coherences) for the reduced density matrix. We will employ both (realistic) model Hamiltonians, including electron correlations effects, as well as, in cooperation with other groups from the priority program, DFT-based and quantum chemistry calculations.