Dresden 2006 – wissenschaftliches Programm

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TT: Tiefe Temperaturen

TT 26: Transport - Poster Session

TT 26.32: Poster

Mittwoch, 29. März 2006, 14:30–18:30, P1

Influence of Adsorbates on the Structure and Electronic Properties of Molecular-size Junctions — •Sören Wohlthat¹, Fabian Pauly¹, Janne Viljas¹, Juan-Carlos Cuevas^2,1,3, and Gerd Schön^1,3 — ¹Institut für Theoretische Festkörperphysik, Universität Karlsruhe, D-76128 Karlsruhe — ²Departamento de Física Teórica de la Materia Condensada C-V, Universidad Autónoma de Madrid, E-28049 Madrid, Spain — ³Forschungszentrum Karlsruhe, Institut für Nanotechnologie, 76021 Karlsruhe

During the last few years, the conduction properties of molecuar-size contacts between two metallic leads have attracted a great deal of attention. Motivated by recent experiments concerning the effect of hydrogen [1] and oxygen [2] on metallic nanocontacts, we investigate theoretically the influence of adsorbates on this type of junctions. We analyse the stability of different geometries and determine their electronic transport properties. The calculations are based on density functional theory (DFT) using the quantum chemistry package TURBOMOLE. The electronic transport properties are obtained by non-equilibrium Green’s function (NEGF) techniques. Our simulations show that adsorbates have a significant influence on the properties of our molecular-size junctions and that they could serve as design tools for future atomic and molecular circuits.

[1] R.H.M. Smit et al., Nature 419, 906, (2002).

[2] W.H.A. Thijssen et al., cond-mat/0509376.