Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)

O 35.133: Poster

Dienstag, 27. März 2012, 18:15–21:45, Poster B

Excitons of pure and functionalized carbon nanotubes studied by many-body perturbation theory — •Ferdinand Schulz and Michael Rohlfing — Fachbereich Physik, Universität Osnabrück

We discuss excitonic states in semiconducting carbon nanotubes from first principles. Based on structural data from density-functional theory, band structures and optical excitations are obtained from many-body perturbation theory (GW approximation and Bethe-Salpeter equation, BSE). We employ a simplified, perturbative LDA+GdW version of the theory, which is numerically much more efficient than conventional GW and BSE realizations. This enables us to discuss both pure and functionalized nanotubes, with functionalization given by point defects and adsorbates (like hydrogen).