Vibrational and Electronic Properties of Functionalized Diamondoids

在一个结合实验和理论的项目中，我们计划通过共振拉曼散射和密度泛函理论（DFT）计算来研究掺杂金刚石、Si团簇和石墨烯的结构、光学和振动特性。在类金刚石中，我们计划研究功能化对结构和光学性质的影响。我们打算确定在气相和/或沉积在衬底上的金属掺杂Si团簇的几何和电子结构以及光学性质。在掺杂石墨烯中，我们将利用拉曼散射对费米能级附近电子能带结构变化的特别高灵敏度来研究从金属团簇到碳体系的电荷转移。我们的目标是获得纳米结构特性的连贯图像，并了解如何以确定的方式修改它们。我们的工作将与进行荧光和x射线吸收实验和密度泛函理论的小组密切合作。

In a combined experimental and theoretical project we are planning to investigate the structural, optical, and vibrational properties of doped diamondoids, Si clusters, and grapheme by resonance Raman scattering and density functional theory (DFT) calculations. The following questions will be addressed: In diamondoids we are planning to study the effects of functionalization on the structural and optical properties. We intend to identify the geometric and electronic structure and the optical properties of metal-doped Si clusters in the gas phase and/or when deposited onto a substrate. In doped graphene, we will exploit the particularly high sensitivity of Raman scattering to changes in the electronic band structure near the Fermi level in order to study charge transfer from metal clusters to the carbon system. Our goal is to obtain a coherent picture of the nanostructure properties and to understand how they can be modified in a defined way. Our work will be done in close collaboration with the groups performing fluorescence and X-ray absorption experiments and density functional theory.