Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 16: Functional materials III: Sensors and Actuators

MM 16.1: Vortrag

Montag, 16. März 2015, 15:45–16:00, TC 010

Modified diamondoids for sensing applications — Frank Maier, Ganesh Sivaraman, Bibek Adhikari, and •Maria Fyta — Institute for Computational Physics, University of Stuttgart, Germany

Diamondoids are tiny diamond-like cages which are hydrogen terminated and can occur in various sizes and with a diverse type of modifications giving rise to novel bionanotechnological applications. In this work, based on quantum-mechanical calculations we study the effect of doping and functionalization of diamondoids on their structural characteristics and electronic properties. For this, we use different dopants and atomic groups and focus on the band-gap variations and the influence of the molecular orbitals in the case of the lower diamondoids, adamantane up to heptamantane. At a second step, we turn to the functionalized diamondoids and use these as probes to sense DNA molecules. Modified diamondoids can form hydrogen bonded complexes to DNA nucleobases tuning their electronic properties. Accordingly, we have observed that these small modified diamond-like cages are able to distinguish between small and large DNA nucleobases based on a difference up to 1 eV in the electronic band-gaps of the respective complexes. We discuss the possibility to sequence DNA through diamondoid-functionalized nanopores using quantum transport measurements. In the end, we discuss the theoretical stability of another class of diamondoids formed by nitrogen and boron instead of carbon and their relevance to nanotechnological applications.