Regensburg 2010 – scientific programme

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KR: Fachverband Kristallographie

KR 2: Crystallography in nanoscience

KR 2.4: Talk

Tuesday, March 23, 2010, 10:45–11:00, H9

Correlation of structure and conductance in nanowires and nanotubes — •Sibylle Gemming — Institute of Ion Beam Physics and Materials Research, FZ Dresden-Rossendorf, P.O. Box 51 01 19, D-01314 Dresden, Germany.

In nanostructured materials spatial confinement effects lead to structure-dependent deviations from the bulk transport properties. Such modifications may in part be accounted for by classical transport simulations, but a microscopically more detailed and mostly parameter-free picture is obtained from quantum-mechanical density-functional theory (DFT). DFT calculations yield the atom arrangement and electronic structure of nanotubes and nanowires in the electronic ground state. Additionally, an extension by a Green’s function formalism leads to the determination and analysis of electronic transport through contacted nanostructures. A combination of both approaches allows to correlate structural and transport properties of nanostructures. The applicability of this approach will be demonstrated for a mechanically triggered metal-insulator transition in nanowires.
Kibsgaard et al. Nano Lett 8 (2008) 3928; [2] Popov et al. Nano Lett 8 (2008) 4093.