Ab initio description of the isomerization dynamics of surface-adsorbed molecular switches

表面吸附分子开关异构化动力学的从头计算

• 批准号: 202423882
• 负责人: Professor Dr. Karsten Reuter
• 金额: --
• 依托单位: Abteilung Theorie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/202423882?language=en
• 关键词: Ab; initio; description; isomerization; dynamics

The continuing theme of this renewal proposal is to develop a first-principles, parameter-free description of the function of molecular switches adsorbed at solid surfaces. Controlling a corresponding photo-induced isomerization between different meta(stable) molecular conformations promises exciting nanotechnological applications e.g. with respect to logic and storage at the ultimate integration limit. For the prototypical system azobenzene at coinage metal surfaces our work in the first funding period has established a density-functional theory based Delta-Self-Consistent-Field approach that allows for an efficient calculation of ground- and excited-state potential energy surfaces. We now propose to employ and advance this methodology to perform explicit mixed quantum-classical dynamical simulations to gain detailed insight into conventional intra-molecular and novel substrate-mediated isomerization mechanisms for both parent and derivatized Azobenzene adsorbed at coinage metal surfaces.

这一更新建议的持续主题是开发一个第一性原理，无参数的描述吸附在固体表面的分子开关的功能。控制相应的光诱导异构化之间的不同的Meta（稳定）分子构象的承诺令人兴奋的纳米技术的应用，例如，相对于逻辑和存储在最终的集成极限。对于cobalt金属表面的原型系统偶氮苯，我们在第一个资助期的工作已经建立了一个基于密度泛函理论的Delta自洽场方法，该方法可以有效地计算基态和激发态势能表面。我们现在建议采用和推进这种方法进行明确的混合量子经典动力学模拟，以获得详细的洞察到传统的分子内和新的基板介导的异构化机制的母体和衍生的偶氮苯吸附在钴金属表面。

项目成果

Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization.

Cu(111) 上偶氮苯的覆盖驱动解离：实现确定表面功能化的途径

• DOI: 10.1039/c5cc05003k
• 发表时间: 2015
• 期刊: Chemical communications
• 影响因子: 4.9
• 作者: Willenbockel;Maurer;Bronner;Schulze;Stadtmüller;Tegeder;Reuter
• 通讯作者: Reuter

X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries

基于傅里叶矢量分析的 X 射线驻波模拟作为检索复杂分子吸附几何形状的方法

• DOI: 10.3389/fphy.2014.00002
• 发表时间: 2014
• 期刊: Frontiers in Physics
• 影响因子: 3.1
• 作者: Mercurio;Maurer;Leyssner;Tegeder;Soubatch;Reuter
• 通讯作者: Reuter

Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111).

• DOI: 10.1103/physrevlett.116.146101
• 发表时间: 2016-03
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: R. Maurer;Wei Liu;I. Poltavsky;T. Stecher;H. Oberhofer;K. Reuter;A. Tkatchenko