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.

这项更新提案的持续主题是对吸附在固体表面上的分子开关的功能进行第一原理、无参数描述。控制不同元(稳定)分子构象之间相应的光诱导异构化有望实现令人兴奋的纳米技术应用，例如在逻辑和存储方面达到最终的集成极限。对于铸币金属表面上的典型偶氮苯体系，我们在第一个资助期的工作建立了基于密度泛函理论的Delta自洽场方法，该方法允许有效地计算基态和激发态势能面。我们现在建议使用和改进这种方法来执行显式混合量子经典动力学模拟，以详细地了解吸附在硬币金属表面上的母体和衍生偶氮苯的常规分子内和新的底物介导的异构化机理。

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