论文标题
通过量子机械网络的分子骨料中的障碍和波动在分子骨料中的作用
Role of disorder and fluctuation on charge migration dynamics in molecular aggregate with quantum mechanical network
论文作者
论文摘要
我们通过使用具有复杂相互作用复杂的模型的汉密尔顿人，研究了从局部激子在分子聚集体量子网络中的出生开始，研究结构障碍和动力学晶格波动对电荷迁移动力学的影响。在这里，所有单体都应该为简单起见。汉密尔顿基质固有的稀疏性的自然使用使我们对量子网络动力学的基本特征进行了研究，并伴随着相互作用的波动。电子动力学计算中无序参数，动能和单体有效质量的变化揭示了静态障碍和动力学波动如何影响大型分子聚集体的电子动力学。骨料结构的疾病抑制电荷分离，而分子运动可以在质量较小的情况下促进电荷扩散。这些发现是通过使用新引入的公式来评估分子聚集体中电荷分离的，这对于与分子/原子聚集体中电荷迁移动力学相关的其他分析有用。这项工作提供了一种方法，可以获得一般分子聚集体中激子和电荷密度扩散和迁移的量子机械时间依赖的图像，该图像对纳米复合材料的电子功能提供了基本的理解。
We examine the effect of structural disorder and dynamical lattice fluctuation on charge migration dynamics starting from a birth of local exciton in a quantum network of molecular aggregates by using model Hamiltonians having complicate interactions. Here all monomers are supposed to be the same for simplicity. A natural use of inherent sparsity of Hamiltonian matrix allows us an investigation of essential features in quantum network dynamics accompanied with a fluctuation of interaction. Variation of disorder parameter, kinetic energy and effective mass of monomers in electron dynamics calculation reveal how static disorder and dynamical fluctuation affects electron dynamics in a large size of molecular aggregates. Disorder in aggregate structure suppress charge separation while molecular motion can promote charge diffusion in cases of smaller mass. These findings are obtained by using a newly introduced formula for evaluating charge separation in molecular aggregates that is useful for other analysis involved with charge migration dynamics in molecular/atom aggregates. This work provides a way for obtaining a quantum mechanical time-dependent picture of diffusion and migration of exciton and charge density in general molecular aggregates, which offers a fundamental understanding of electronic functionality of nanocomposites.
