Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 17: Functional Materials I
MM 17.5: Vortrag
Montag, 20. März 2017, 16:45–17:00, IFW D
Diamondoid-based materials for sensors, nanopores, and molecular devices — Bibek Adhikari1, Ganesh Sivaraman1, Frank C. Maier1, Rodrigo G. Amorim2,3, Ralph H. Scheicher2, Sheng Meng4, and •Maria Fyta1 — 1Institute for Computational Physics, University of Stuttgart, Germany — 2Department of Physics and Astronomy, Materials Theory, Uppsala University, Sweden — 3Universidade Federal Fluminense, Departamento de Física, Volta Redonda/RJ, Brazil — 4Institute of Physics, Chinese Academy of Sciences, Beijing, China
Diamondoids are tiny hydrogen-terminated diamond-like cages which can assume a variety of sizes, have tunable optoelectronic properties, and can be selectively modified. Based on these properties, we investigate the used of diamondoids as functionalization molecules. First, we prove that small diamondoids can form measurable hydrogen bonds to small molecules, such as DNA nucleobases and can render nanopores highly biosensitive. We next investigate different molecular anchors, thiols and carbene molecules, to functionalize metal surfaces, with a prospect to use these in field emitting devices. We extend this study by examining diamondoid-based molecular break-junctions and link their efficiency to their exact microstructure and the relevant experimental conditions. Our investigations are based on quantum-mechanical calculations together with the non-equilibrium Green's functions formalism and the evaluation of the electronic and quantum transport properties of the diamondoid-based materials. We discuss the relevance of our results in using diamondoids in novel applications.