Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 47: Electrical, Dielectrical and Optical Properties of Thin Films II
CPP 47.4: Vortrag
Mittwoch, 14. März 2018, 12:45–13:00, C 230
Optoelectronic properties of functionalized diamondoids: sensing DNA-nucleotides — •Chandra Shekar Sarap1, Partovi-Azar Pouya2, and Maria Fyta1 — 1Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569 Stuttgart, Germany — 2Institute of Chemistry, Martin Luther University, Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
Diamondoids, the small nanometer-sized hydrogen-terminated hydrocarbon cages or diamond-like structures with sp3 carbon, are complementary to sp2 carbon nanomaterials such as graphene, carbon nanotubes, and fullerenes. Due to their unique molecular framework, these molecules have recently gained a lot of interest that possess high thermal stability, superior chemical resistance, and negative electron affinity making them good candidates for electron emitting devices. Herein, we investigate the performance of functionalized diamondoids as a probe to sense DNA using density functional theory (DFT). We focus on the optical properties of functionalized diamondoids interacting with different nucleotides by considering the hydrogen-bond strength. Moreover, the corresponding charge-transfer time scales between the diamondoids and the nucleotides reveals that the interaction of the diamondoids with different nucleotides results in different optical and charge-transfer properties which in turn can be exploited for detection of the nucleotides. The studies are motivated by the high potential of diamond-based materials for optoelectronic applications as well as sensors for DNA detection.