Supramolecular Nano Structures for Light Driven Energy and Electron Transfer

本研究项目的主要重点是合理设计和研究自组装的卟啉、富勒烯和碳纳米管超分子复合物和纳米结构，这些超分子复合物和纳米结构对于理解光诱导能量和电子转移反应的基本原理以及开发光电器件至关重要。这些努力的主要目的是提供关于供体-受体共轭物中电荷分离和电荷重组的距离和方向依赖的信息，除此之外，开发具有更长寿命和更有用的激发态的材料。所提出的超分子结构及其研究的广泛影响包括材料化学中的各种应用，特别是用于光能收集和光电子应用的构建设备。D'Souza教授正在开发光能收集的纳米技术策略。这种自组装的结构开始获得与天然光合系统相同的能力。这种基于这种化学性质的装置促进了能源战略的发展，从而取代了对石油的依赖。本研究涉及B3L VP/3-21G*（小基集，混合密度泛函理论）计算，并整合了国内外实验室科学家的合作研究成果，为参与跨学科研究计划的研究生、博士后、本科生和女学生（包括NSF-REU学生）提供广泛的教学和培训。开发化石燃料或核能以外的新能源是一个具有相当科学和社会重要性的研究课题。

The main focus of this research project is to rationally design and study self-assembled porphyrin-, fullerene-, and carbon nanotube-bearing supra-molecular complexes and nano structures that are essential for understanding the fundamentals of photoinduced energy and electron transfer reactions, as well as for developing optoelectronic devices. The principal aim of these efforts is to provide information on the distance and orientation dependences of charge- separation and charge-recombination in donor-acceptor conjugates, and in addition to this, to develop materials with longer-lived and more useful excited states.The broader impacts of the proposed supramolecular architectures and their study include diverse applications in materials chemistry, especially for building devices for light energy harvesting, and optoelectronics applications. Professor D'Souza is developing nanotech strategies for light energy harvesting. Such self-assembled constructions are beginning to obtain the same capabilities as natural photosynthetic systems. Such devices based on this type of chemistry facilitate energy strategies that are alternatives to dependence on oil. The work involves B3L VP/3-21G* (small basis set, hybrid density functional theory) calculations and integrates collaborative research efforts with scientists from national and international laboratories, The proposed research also provides extensive teaching and training of graduate, post-doctoral, undergraduate and women students (including NSF-REU students) involved in the interdisciplinary research program. Development of novel energy sources other than those based on fossil fuels or nuclear energy is a research topic that is of considerable scientific and societal importance.