量子力学网络分子聚集体中无序和涨落对电荷迁移动力学的作用
Role of disorder and fluctuation on charge migration dynamics in molecular aggregate with quantum mechanical network
摘要：
利用具有复杂相互作用的模型哈密顿量，研究了结构无序和动态晶格涨落对分子聚集体量子网络中从局域激子诞生开始的电荷迁移动力学的影响.为了简单起见，这里假设所有单体都是相同的。利用哈密顿矩阵的固有稀疏性，我们可以研究具有涨落相互作用的量子网络动力学的基本特征。电子动力学计算中无序参数、单体的动能和有效质量的变化揭示了大尺度分子聚集体中静态无序和动态涨落对电子动力学的影响。聚集体结构的无序抑制电荷分离，而分子运动在较小质量的情况下促进电荷扩散。这些发现是通过使用一个新引入的公式，用于评估分子聚集体中的电荷分离，这是有用的其他分析涉及的分子/原子聚集体中的电荷迁移动力学。这项工作提供了一种方法，获得一个量子力学的扩散和迁移的激子和电荷密度的一般分子聚集体，这提供了一个基本的理解纳米复合材料的电子功能的时间依赖性的图片。
英文摘要：
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.
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