纳米和分子量子器件的电子性质
Electronic Properties of Nano and Molecular Quantum Devices
摘要：
探索和理解连接在金属引线上的分子的电子性质是纳米科学的重要组成部分，如果分子有未来的话。本论文对有机分子和有机金属分子的各种族进行了研究，为分子结的电子性质提供了独特的概念和新的见解。本文采用密度泛函理论和非平衡格林函数输运理论相结合的方法研究了不同族的分子。从理论和实验上研究了含三个芳环的低聚苯乙炔OPE型分子导电特性中量子干涉效应的组合量子线路规则。在同系寡炔化合物中，电导和电导衰减随分子长度变化的理论和实验研究。从理论和实验上测定了一系列具有Ru、Fe和Co金属离子和三甲基硅基乙炔基或硫甲基表面接触基团的双三联吡啶配合物的单分子电导。
英文摘要：
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and organometallic molecules, which offer unique concepts and new insights into the electronic properties of molecular junctions. Different families of molecules were studied using a combination of density functional theory DFT and nonequilibrium Greens function formalism of transport theory.The main results of this thesis are as follows. A quantum circuit rule for combining quantum interference effects in the conductive properties of oligo phenyleneethynylene OPE type molecules possessing three aromatic rings was investigated both theoretically and experimentally. The theoretical and experimental studies of conductance and the decay of conductance as a function of molecular length within a homologous series of oligoynes. The single molecule conductances of a series of bis-terpyridine complexes featuring Ru, Fe, and Co metal ions and trimethylsilylethynyl or thiomethyl surface contact groups have been determined theoretically and experimentally.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
