Signatures of the individual properties of single molecules in their transport characteristics: magnetism, pi-stacking, light emission

单分子传输特性中各个属性的特征：磁性、π 堆积、光发射

• 批准号: 178708795
• 负责人: Professor Dr. Ferdinand Evers
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/178708795?language=en
• 关键词: Signatures; individual; properties; single; molecules

The goal of the proposed project is to achieve a better understanding of the way in which a specific molecular property manifests itself as a characteristic feature in transport experiments. We believe that such an understanding is scientifically rewarding and also an undispensable prerequisite for the development of a Molecular Electronics. The molecular peculiarities that we focus on are threefold. (1) We study the interplay between the spin transition, the molecular geometry and the Kondo effect in metal-organic compounds MeII(L)2. It is expected that in certain contact geometries the spin transition leads to a splitting, Δ, of the Kondo resonance. One goal is to quantitatively calculate Δ employing a combination of model calculations and correlated methods from quantum chemistry. (2) We investigate the electronic transport through physisorbed molecules, i.e. systems where the current flows through a van-der-Waals bond (“van der Waals barrier”). One particular focus is the C60-molecule that was recently proposed as a standard anchoring group in Molecular Electronics. (3) We use a rate equation approach to study light emission of a single molecule under a finite bias. All investigations, (1-3), have been motivated by recent findings in several experiments.

拟议项目的目标是更好地了解特定分子特性在运输实验中表现为特征的方式。我们相信，这样的理解是科学上有价值的，也是分子电子学发展的先决条件。我们关注的分子特性有三个方面。(1)我们研究了金属有机化合物MeII（L）2中自旋跃迁、分子几何和近藤效应之间的相互作用。在某些接触几何中，自旋跃迁会导致近藤共振的分裂Δ。一个目标是采用模型计算和来自量子化学的相关方法的组合来定量计算Δ。(2)我们研究了通过物理吸附分子的电子输运，即电流流过范德华键（“货车德瓦尔斯势垒”）的系统。一个特别的焦点是C60分子，最近被提议作为分子电子学中的标准锚定基团。(3)我们用速率方程方法研究了单个分子在有限偏压下的光发射。所有的研究，（1-3），都是由最近几个实验中的发现所激发的。