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

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

2010-09-10

arxiv.org/abs/1009.2020v1

Physical Review B 84, 125413 (2011)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

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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