Hamburg 2001 – scientific programme

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AM: Magnetismus

AM 16: Dünne Schichten III

AM 16.12: Talk

Friday, March 30, 2001, 13:00–13:15, S 5.2

Ab initio calculated electronic structure of metallic nanowires and nanotubes — •Joerg Opitz, Peter Zahn, and Ingrid Mertig — Technische Universität Dresden, Institut für Theoretische Physik, D-01062 Dresden, Germany

Ab initio calculations of the electronic structure for freestanding Na, Cu and Pd nanowires and nanotubes will be presented. The calculations are based on density functional theory using a Sreened Korringa-Kohn-Rostoker method. The nanowires are described by an underlying fcc lattice with a cross section of four up to 100 atoms. We assume a translational invariance in the direction along the wires. The thickness dependence of the nanowires for the bandstructure and the density of states (DOS) will be discussed. The electronic structure clearly shows features of the one dimensional system, that is, minibands due to quantum confinement and 1/√E-singularities in the DOS. We have analyzed the quantum confinement of the eigenstates. We will discuss the thickness and shape dependence of the subbands and the role of d-electrons by comparing the results of Na and Cu wires. We did not find a magnatisation of the wires due to the quantum confinement. But the Pd wires show a spontanious magnetisation in dependence of the average coordination of the atoms.