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Vibrational and Electronic Properties of Functionalized Diamondoids
Diamondoids are sp3-bonded carbon nanomaterials consisting of structural units of the diamond crystal structure. Functionalization of diamondoids offers a wide range of possibilities to modify their electronic and optical properties. For example, their deep-UV optical transitions may be deliberately tuned towards the visible range. The project focuses on the optical and vibronic properties of modified diamondoids. The following questions will be addressed: (i) how are the optical transitions affected by different functional groups or metal clusters, (ii) how do sp2 bonds in diamondoids (so-called sp2 defects) change the electronic structure, and (iii) how are the structural and electronic properties modified when going from the isolated molecules (gas phase or solution) to interacting molecules in a (poly-) crystalline solid. These investigations will be done by resonance Raman spectroscopy in the UV and visible range, and by accompanying density functional theory computations. The project will be performed in close collaboration with experimental and theoretical groups (synthesis and design of functionalized diamondoids, theory of resonant Raman processes and excited states). Furthermore, we are planning to investigate the structural and vibrational properties of homogeneously distributed group-III clusters on Si surfaces in order to contribute to a fundamental characterization and understanding of the largely unknown materials properties.
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