Electronic Structure of Silicon-Containing Clusters and Nanodiamondoids

本项目旨在表征分子束中生成的含硅团簇，以便在分子水平上了解其结构、能量、电子（光学）和化学性质与以下可调参数的函数关系：Si团簇大小、Si团簇表面氢钝化程度、电荷状态、吸附物类型、微溶剂化程度、掺杂原子的引入和官能团的取代。应用的技术包括质谱法（簇选择，组成，反应性，结合能），红外和紫外光解和光分离（几何和电子结构）以及量子化学（势能景观，实验光谱的解释）应用于大小选择的簇离子。

This project aims at the characterization of silicon-containing clusters generated in molecular beams in order to understand at the molecular level their structural, energetic, electronic (optical) and chemical properties as a function of the following adjustable parameters: Si cluster size, degree of hydrogen passivation at the Si cluster surface, charge state, type of adsorbate, degree of microsolvation, introduction of dopant atoms, and the substitution of functional groups. The techniques applied include mass spectrometry (cluster selection, composition, reactivity, binding energies), IR and UV photodissociation and photodetachment (geometric and electronic structure) and quantum chemistry (potential energy landscape, interpretation of experimental spectra) applied to size-selected cluster ions.