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

这个计算化学项目旨在阐明气体分子与过渡金属团簇相互作用的成键和反应性。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，具有特殊且通常独特的性质。这些集群的吸引力与这些集群是重要的各种问题，从基础到实际的，例如，确定集群的核，澄清涉及集群作为催化剂的反应机理，并通过配体分子修饰的电子，磁性和光学性质的集群。我们将特别研究簇配体系统的实验信息是可用的，理论结果是重要的实验解释。该项目的重点是：（i）确定非解离吸附的吸附剂的优选数量和吸附模式，（ii）在配位体或杂质原子存在下的簇性质的变化，以及（iii）澄清不同过渡金属和配位体的反应性。计算研究将采用密度泛函方法。

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.