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arXiv · 1009.2020

Ab initio study of a mechanically gated molecule: From weak to strong correlation

A. Greuling·M. Rohlfing·R. Temirov·F. S. Tautz·F. B. Anders
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Abstract

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.

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A. Greuling, M. Rohlfing, R. Temirov, F. S. Tautz, F. B. Anders. 2010-09-10. Ab initio study of a mechanically gated molecule: From weak to strong correlation. https://doi.org/10.1103/physrevb.84.125413

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