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

这个计算化学项目旨在澄清与过渡金属团簇相互作用的气体分子的键合和反应性。纳米和亚纳米尺寸的过渡金属团簇是一类非常重要的材料，具有独特的性质。双原子与这些团簇的相互作用对于从基础到实际的各种问题都很重要，例如团簇核的确定，团簇作为催化剂的反应机制的澄清，以及配体分子对团簇的电子、磁性和光学性质的修饰。我们将特别研究簇配体系统，其中实验信息是可用的，理论结果对实验的解释是重要的。该项目侧重于(i)确定非解离吸附硅原子的首选数量和吸附模式，（ii）在配体或杂质原子存在时簇性质的变化，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。

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.