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Theoretical Exploration of Optical and Electronic Properties of Metal Cluster-Carbon and Silicon Hybrids

(a) Comparison of calculated absorption spectra for thiol functionalized decaadamantane (blue) and nitrogen vacancy (N-V) defect (red), showing the considerable red shift of intense transitions. The leading excitations contributing to the transition marke
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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.

For more information, visit the group-homepage.

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Contact

Dr. Roland Mitric
+49 (0) 30 / 20 93 - 55 75
Brook-Taylor-Straße 2
Raum 3'312 (C 312)

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Prof. Dr. Vlasta Bonačić-Koutecký
+49 (0)30 2093 - 5579
Brook-Taylor-Str. 2
Raum 3'307

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