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Electronic properties of functionalized diamondoids

Lupe
Lupe

One of the most famous carbon allotropes is diamond. It is mainly used as jewelry and due to its extraordinary hardness it is also used in many industrial applications. However, diamond does not only exist as bulk material, but also as very small symmetric cage-like structures- the smallest units of diamond. The structure with the lowest amount of atoms is known as adamatane and only consists of 10 carbon and 16 hydrogen atoms. Adding new carbon atoms in such a way, that the cage-like structure is conserved, one can compound higher cage-like structures known as Diamondoids. They form a homologous series with an almost infinite amount of isomers.

Its electronic properties are comparable to those of diamond but are further determined by quantum confinement effects. Usual bandgaps are 6.2 eV for small diamondoids and 5.8 eV for larger diamondoids, such as pentamantane or higher ones. With a widely tunable laser system, we are able to excite those diamondoids resonantly, i.e. we can couple to the optical bandgaps originating
from pi to pi* transitions and are able to analyze their characteristic electronic properties. With a very sensitive setup for Raman measurements, we further have the ability to get access to the vibronic properties of the analyzed diamondoids. With the help of DFT calculations, we simulate electronic band structures and vibrational properties in a way, that we can understand the systematics and the origin of our experimentally observed data.

Currently, we analyze functionalized diamondoids, i.e. cage-like diamond structures that are chemically manipulated by different functional groups. In particular, we analyze the optical bandgaps of the manipulated diamondoids since they are supposed to downshift for certain functionalizations.  

Betreuer: Ansprechpartnerin: Prof. J. Maultzsch

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