Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: P4: Computational Physics of Soft Matter
CPP 32.14: Poster
Dienstag, 17. März 2015, 14:00–16:00, Poster B
Two dimensional nanomaterials as sensors and drug delivery agents — Hakkim Vovusha1, •Suparna Sanyal2, and Biplab Sanyal1 — 1Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden. — 2Department of Cell and Molecular Biology, Uppsala University, Uppsala, Sweden
Two dimensional nanomaterials have emerged as promising agents for enabling fabrication of data storage devices, sensors for molecular detection, e.g., sensing of gas molecules involved in environmental hazards and drug delivery agents due to their ultrathin size with all surface effects, exotic electronic and mechanical properties. Understanding of electronic structures of these materials is important to design new materials for better sensitivity and selectivity of molecules. In this context, adsorption characteristics of different molecules such as DNA/RNA nucleobases, explosive molecules and polycyclic aromatic hydrocarbons with 2D graphene, graphene oxide, boron nitride and hybrid boron nitride-graphene in both nano flake and infinite 2D sheet geometries have been studied by density functional theory (DFT). Also, time-dependent DFT has been used for calculations of optical properties for identifying features due to adsorption. Our results provide important insights in gas sensing and drug delivery issues.