Theoretical investigation of bonding and reactivity of diatomics on transition metal clusters

双原子在过渡金属团簇上的键合和反应性的理论研究

• 批准号: 5388652
• 负责人: Professor Dr. Notker Rösch
• 金额: --
• 依托单位: Faculty of Chemistry and Pharmacy
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2006-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5388652?language=en
• 关键词: Theoretical; investigation; bonding; reactivity; diatomics

This computational chemistry project aims at clarifying bonding and reactivity of gas molecules interacting with transition metal clusters. Transition metal clusters of nano- and subnanosize dimensions form a very important class of materials with peculiar and often unique properties. The intraction of diatomics with these clusters is important for a variety of problems ranging from the fundamental to the practical, e.g. determination of cluster nuclearity, clarification of reaction mechanisms involving clusters as catalysts, and modification of electronic, magnetic, and optical properties of clusters by ligand molecules. We will particularly study cluster-ligand systems for which experimental information is available and where theoretical results are important for the interpretation of experiments. The project focuses on (i) the determination of preferred numbers and adsorption modes of nondissociatively adsorberd diatomics, (ii) variations of cluster properties in the presence of ligands or impurity atoms, and (iii) the clarification of the reactivity for different transition metals and ligands. The computational investigations will employ density functional methods.

该计算化学项目旨在阐明气体分子与过渡金属簇相互作用的键合和反应性。纳米和亚纳米尺寸的过渡金属簇形成了一类非常重要的材料，具有奇特且通常独特的性质。双原子与这些簇的相互作用对于从基础到实际的各种问题都很重要，例如簇核的测定，阐明涉及簇作为催化剂的反应机制，以及通过配体分子修饰簇的电子、磁性和光学性质。我们将特别研究可以获得实验信息并且理论结果对于解释实验很重要的簇配体系统。该项目的重点是（i）确定非解离吸附双原子的优选数量和吸附模式，（ii）配体或杂质原子存在下簇性质的变化，以及（iii）澄清不同过渡金属和配体的反应性。计算研究将采用密度泛函方法。