Dynamics of clusters at surfaces

表面团簇动力学

• 批准号: 5405616
• 负责人: Professor Dr. Paul-Gerhard Reinhard
• 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: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5405616?language=en
• 关键词: Dynamics; clusters; surfaces

Goal is the theoretical description of dynamical processes of clusters in contact with surfaces. We aim at developing a most efficient description of the cluster-surface interaction to allow the treatment of larger clusters. We will emphasize electronic dynamics in the non-linear regime, augmented by a simultaneous treatment of ionic dynamics. Intended applications are: 1) influence of the substrate on the dynamical processes; 2) dynamics of cluster deposit, tracking electron emission as well as electron transfer into and from the substrate; 3) multi-photon emission following laser excitation of deposited clusters, angular and kinetic-energy distribution of emitted electrons; 4) pump-and-probe analysis of electronic relaxation processes in deposited metal clusters. Investigation of optical response of deposited clusters is always the first step to explore proper tuning of dynamical scenarios. And it is an interesting task of its own, particularly what the influence of the substrate is concerned. Tools for the investigations are density-functional methods at the level of the time-dependent local-density approximation coupled to classical ionic molecular dynamics. There exists already a pool of codes for that: a fully fledged three-dimensional TDLDA-MD code, a symmetry restricted variant thereof in axial two dimensions, and semi-classical approximations.

目标是从理论上描述团簇与表面接触的动力学过程。我们的目标是开发一个最有效的描述的集群表面的相互作用，允许治疗较大的集群。我们将强调电子动力学的非线性制度，增强了离子动力学的同时治疗。预期应用包括：1）衬底对动力学过程的影响; 2）团簇存款的动力学，跟踪电子发射以及电子从衬底的转移; 3）沉积团簇的激光激发后的多光子发射，发射电子的角度和动能分布; 4）沉积金属团簇中电子弛豫过程的泵浦-探测分析。研究沉积团簇的光学响应一直是探索动力学方案适当调谐的第一步。这本身就是一个有趣的任务，特别是关于基质的影响。工具的调查是密度泛函方法的水平上的依赖于时间的局部密度近似耦合到经典的离子分子动力学。已经存在一个池的代码：一个完全成熟的三维TDLDA-MD代码，在轴向二维对称限制的变体，和半经典近似。