Theory and simulation of vibrationally inelastic electron transport through molecular bridges

通过分子桥振动非弹性电子传输的理论与模拟

• 批准号: 24982428
• 负责人: Professor Dr. Wolfgang Domcke
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Festkörperphysik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/24982428?language=en
• 关键词: Theory; simulation; vibrationally; inelastic; electron

Electron transport processes through molecules that are covalently linked to metal electrodes have been of great interest recently. The objective of the current project is the theoretical investigation of the influence of the vibrational degrees of freedom of the molecular bridge on the conductance of such molecular junctions. The project involves both the development of the appropriate theoretical methodology to describe vibrationally inelastic electron transport through molecular bridges as well as the application of these methods to simulate currentvoltage characteristics for representative and experimentally relevant systems. Employing generic models that are parameterized based on ab-initio electronic structure calculations, we will study a variety of processes which are of importance for a detailed understanding of conductance in molecular junctions, in particular, current induced heating and the possible breakage of the molecular bridge, vibronic coupling phenomena in molecules with degenerate electronic states, as well as effects of large-amplitude anharmonic motion.

通过共价连接到金属电极的分子的电子输运过程最近引起了极大的兴趣。目前的项目的目标是从理论上研究分子桥的振动自由度对这种分子结的电导的影响。该项目涉及适当的理论方法来描述振动非弹性电子传输通过分子桥的发展，以及这些方法来模拟代表性和实验相关系统的电流-电压特性的应用。采用基于从头计算电子结构计算参数化的通用模型，我们将研究各种过程，这些过程对于详细了解分子结中的电导非常重要，特别是电流诱导加热和分子桥可能的断裂，简并电子态分子中的振动耦合现象，以及大振幅非谐运动的影响。