Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 3: Metal substrates: Adsorption of organic / bio molecules I
O 3.4: Vortrag
Montag, 14. März 2011, 12:00–12:15, PHY C213
Ab initio study of a mechanically gated molecule: From weak to strong correlation — Andreas Greuling1, •Michael Rohlfing1, Ruslan Temirov2, Stefan Tautz2, and Frithjof Anders3 — 1Fachbereich Physik,Universität Osnabrück, Germany — 2Peter Grünberg Institut, Forschungszentrum Jülich, Germany, and JARA — 3Fakultät für Physik, TU Dortmund, Otto-Hahn-Straße 4, Germany
The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and numerical renormalization group theory, taking into account both the non-locality and the dynamics of electronic correlation. Our findings, in particular the evolution from a broad quasiparticle resonance below to a narrow Kondo resonance at the Fermi energy, correspond to the experimental observations.