Regensburg 2019 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 19: Miscellaneous: Biomaterials, Magnetic Shape Memory Alloys, Sensors and Actuators (joint session MM/MA)
MM 19.6: Talk
Tuesday, April 2, 2019, 15:30–15:45, H46
Diamond-based materials interacting with DNA units — Miftahussurur Hamidi Putra1, Di Liu1, Chandra Shekar Sarap1, Pouya Partovi-Azar2, and •Maria Fyta1 — 1Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany — 2Institute of Chemistry, Martin Luther University Halle-Wittenberg, 06120 Halle (Saale), Germany
Using quantum-mechanical calculations implementing density functional theory, we model the interaction of DNA units with diamond-based structures. For the former, we consider the DNA canonical nucleobases and nucleotides, as well as their modified counterparts. For the material part, we focus on terminated surfaces and nanodiamonds. The latter involve defective spherical diamond particles, as well as diamond-cages, known as diamondoids. We model the interactions of these material structures to the DNA units taking into account the surface termination, bonding arrangement and DNA type. Through our computations, we assess the binding strength, electronic properties, as well as optical spectra and charge dynamics of these diamond/DNA hybrid complexes. In the end, we discuss the relevance of such hybrid materials in realizing novel biosensors for the detection of DNA sequences and their mutations.