Charge Transfer/Transport in Molecular Systems: Three Challenging Problems

西北大学的Mark Ratner获得了化学理论，模型和计算方法计划的奖项，以研究分子系统中电子转移（ET）研究的理论方法的发展。这项工作主要有三个方面：（1）。ET研究 在由具有悬浮在其中的氧化还原有效位点的聚合物或具有半导体或金属量子点的聚合物构成的混合材料中。 核心挑战是将聚合物主体的动力学与整体运输相关联。2）。 扩展描述局部原子间对分子内总电子流的贡献的方案，以处理非弹性行为、极化子形成、振动和光子效应以及一般的退相干。 3）。 紧束缚金属在1、2、3维中自能解析形式的发展。PI和他的同事试图了解电极之间分子的不同几何形状如何导致不同的传导模式。 例如，电流是否总是通过单个分子，或者在离开阳极之前在分子之间通过？这项工作有广泛的影响，我们了解了一些情况，涉及电子转移（ET），包括光化学和电子系统。鉴于ET的主要意义，应用于太阳能捕获和存储设备以及环境稳定性将直接从这项工作中得出。拉特纳参与了一些推广和教育活动，包括共同指导西北大学的可持续发展和能源倡议（http：//www.isen.northwestern.edu/）。 他还计划采用新的方法来教授第一年的化学课程，并根据社会对能源的重要性和兴趣进行社区外联讲座。

Mark Ratner of Northwestern University is supported by an award from the Chemical Theory, Models and Computational Methods program to carry out research on the development of theoretical methods for the study of electron transfer (ET) in molecular systems. There are three major thrusts for the work: 1). Investigation of ET in hybrid materials constructed of polymers with redox-available sites suspended within them, or with semiconductor or metal quantum dots. The central challenge is relating the dynamics of the polymeric host with the overall transport. 2). Extension of the scheme for describing local inter-atomic contributions to the overall electron currents within the molecule to deal with inelastic behavior, with polaron formation, with vibrational and photonic effects, and with decoherence in general. 3). Development of analytic forms for self-energies for tight-binding metals in 1, 2 and 3 dimensions. The PI and his coworkers try to understand how differing geometries of molecules between electrodes result in different conduction patterns. For example, does current always go through a single molecule, or does it pass between molecules before exiting at the anode? The work has broad impact on our understanding of a number of situations involving electron transfer (ET) including photochemical and electronic systems. Given the dominant significance of ET, applications to devices for solar energy capture and storage and to environmental stability will follow directly from this work. Ratner is involved in a number of outreach and educational activities, including codirecting the Initiative for Sustainability and Energy at Northwestern (http://www.isen.northwestern.edu/). He is also planning new approaches both to teaching first-year chemistry courses and to giving community outreach talks, based on the importance and interest of energy within the society.