QnTM: Quantum Mechanics of Electron and Spin Transport in Single Molecular Nanodevices

分子纳米电子学是一个新的和非常有前途的研究领域，具有巨大的机会，为基础科学的进步，以及在物理设计和实现新的计算和信息处理的技术突破。为了充分利用这些独特的机会开发新一代计算硬件，必须了解单分子中电荷和自旋输运的基本机制。该项目将通过建立预测能力来建立电子和自旋的量子力学模型，从而进一步推进新型纳米结构和系统技术领域。单分子有机器件的输运性质以及它们与原子和电子性质的关系。PI将开发附着在金属电极上的有机分子中电子和自旋传输的第一原理量子力学理论，并从第一原理预测其电流-电压特性，包括电导的自旋极化。将研究控制和操纵电子流自旋极化的机制和新方法。电子和自旋输运在特定的金属/有机分子/金属结的第一性原理建模将进行研究的化学和键合在金属/分子界面，以及它们对传输性能的影响。分子结构和自旋相关电导之间的结构-性质关系的知识将提供一个独特的机会，以指导未来的实验，建议新的分子结构的化学合成和运输测量。该项目将通过在一个重要的技术领域培训一名研究生、博士后和一名本科生，产生广泛的教育影响。

Molecular nanoelectronics is a new and highly promising field of research with tremendous opportunities for fundamental scientific advances as well as for technological breakthroughs in physical design and realization of novel computing and information processing. To fully utilize these unique opportunities for development of a new generation of computational hardware the fundamental mechanisms of charge and spin transport in single molecules must be understood.This project will further advance the field of novel nanoscale architectures and system technologies by establishing predictive capability to model quantum mechanically the electron and spin- transport properties of single molecule organic devices as well as their relationship to the atomic and electronic properties. The PI will develop a first-principles quantum-mechanical theory of electron and spin transport in organic molecules attached to metallic electrodes and predict from first-principles their current-voltage characteristics including spin-polarization of the conductance. The mechanisms and new approaches for control and manipulation of the spin-polarization of an electron current will be studied. First-principles modeling of electron and spin transport in specific metal/organic molecule/metal junctions will be performed to study the chemistry and bonding at the metal/molecule interface as well as their influence on transport properties. Knowledge of structure-property relationships between molecular structures and spin-dependent conductance will provide a unique opportunity to guide future experiments by suggesting new molecular structures for chemical synthesis and transport measurements. The project will have an extensive educational impact by training a graduate student, postdoctoral associate and an undergraduate student in a technologically important area.