Optical Properties and Ultrafast Dynamics in Metal Cluster Hybrids with Diamondoids, and Conjugated pi-Systems

在这个项目中，我们将研究由金属原子和团簇与硅和碳结构相互作用组成的杂化系统的结构和电子性质。我们的目标是通过将金属团簇的光学响应与富勒烯、硅、纳米钻石和石墨烯的光学响应结合起来，提出具有新的光学性质的新型杂化体系，如在可见光区域增强吸收和发射。为了通过掺杂和杂化形成来控制硅和碳亚单位的电子结构，将寻求两个方向：i)在碳和硅笼内形成面内捕获的金属原子和团簇的可能性；ii)金属团簇与三维和二维碳纳米结构(如纳米金刚石和石墨烯)的相互作用。为此，我们将使用并提出含时密度泛函理论(TDDFT)及其紧束缚形式(TDDFTB)与非绝热动力学相结合来描述耦合电核动力学。最终目标是与实验小组密切合作，提出基于通过与碳和硅结构杂交而稳定的金属簇发色团的传感和光子材料的构建块。

In this project we will investigate structural and electronic properties of hybrid systems consisting of metal atoms and clusters interacting with silicon and carbon structures. Our aim is to propose novel hybrid systems with new optical properties such as enhanced absorption and emission in the visible regime by combining the optical response of metal clusters with those of fullerenes, silicon, nanodiamonds and graphene. For controlling of the electronic structure of silicon and carbon subunits by doping and hybrid formation two directions will be pursued: i) the possibility of formation of endohedrally trapped metal atoms and clusters within carbon and silicon cages and ii) interaction of metal clusters with three-dimensional and two-dimensional carbon nanostructures such as nanodiamonds and graphene. For this purpose we will use and advance the combination of time-dependent density functional theory (TDDFT) and its tight binding version (TDDFTB) with nonadiabatic dynamics for description of coupled electronnuclear dynamics. The ultimate goal is to propose building blocks for sensing and photonic materials based on metal cluster chromophores stabilized through hybridization with carbon and silicon structures, in close cooperation with experimental groups.