Dresden 2011 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 31: Postersitzung II
MM 31.39: Poster
Mittwoch, 16. März 2011, 17:15–18:45, P5
DFT studies of clusters and nanowires in external fields — •Marcus Beck, Gary Klindt, Manuel Matt, and Peter Nielaba — University of Konstanz, Department of Physics, 78457 Konstanz, Germany
Density functional theory (DFT) studies on the stability and structural properties of small clusters and nanowires are performed. One point of interest is the arranging of diverse Si nano clusters. We use external electrostatic fields for ordering purposes of these clusters by polarization effects. We further investigate the Al13H cluster with distorted icosahedral formed Al13 which has several isomers with different positions of the hydrogen atom. We analyze the effects of electrostatic and magnetic fields on these systems in order to explore the possibility to switch the isomers by external fields. The geometrical configuration of monoatomic Au nanowires and the structural change due to an external electric field is also part of our investigations. Distances, angles and binding energies are influenced by the field and therefore breaking of the nanowire is more likely. These changes may influence the conductance of the wire substantially which we study using the non equilibrium Greens function formalism (NEGF).