Electronic structure of transition metal clusters on metal surfaces: quantum chemistry and Green`s function approach

金属表面过渡金属簇的电子结构：量子化学和格林函数方法

• 批准号: 5405774
• 负责人: Professor Dr. Wolfgang Hübner
• 金额: --
• 依托单位: Arbeitsgruppe Theorie der kondensierten Materie
• 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 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5405774?language=en
• 关键词: Electronic; structure; transition; metal; clusters

After 20 years of intense research clusters have turned from a new form of matter in between bulk and atoms into a building block of nanostructure devices as a two-dimensional array on a surface. Transition metal clusters possess a great potential for applications, first of all, due to the large freedom in tailoring their structural, magnetic and optical properties by exploiting the complexity of the electronic structure, the importance of correlational effects and a high density of delectron states. This however, complicates a theoretical approach while allowing for the first time for a direct comparison of theoretical and experimental results for clusters of potentially high technological interest. Thus, this project will be devoted to a higher-order treatment of electronic correlations in transition metal clusters, such as Fen, Con, Ptn, exploiting the predictive power of both state of the art ab initio quantum chemistry and Green's function methods for the computation of electronic structure. These theoretical approaches will enable the interpretation of experiments on a solid quantitative background. The project will further focus on predicting new information which will be within experimental reach in the near future, such as magnetic and optical properties as well as the role of the surface on the electronic structure. The latter will be treated by the electronic enlargement of the cluster, by embedding methods, and by the classical electrodynamics of two dimensional cluster arrays.

经过20年的深入研究，团簇已经从一种介于块体和原子之间的新形式的物质转变为表面上二维阵列的纳米结构器件的构建块。过渡金属簇合物具有巨大的应用潜力，首先，由于利用电子结构的复杂性，相关效应的重要性和高密度的去电子态来定制其结构，磁性和光学性质的大自由度。然而，这复杂的理论方法，同时允许第一次直接比较的理论和实验结果集群的潜在高技术利益。因此，本项目将致力于过渡金属团簇，如芬，Con，Ptn的电子关联的高阶处理，利用最先进的从头算量子化学和绿色函数方法的预测能力的电子结构的计算。这些理论方法将使实验的解释在一个坚实的定量背景。该项目将进一步侧重于预测在不久的将来将在实验范围内的新信息，例如磁性和光学特性以及表面对电子结构的作用。后者将被视为电子放大的集群，嵌入方法，并通过经典电动力学的二维集群阵列。