Journal Article

PreJuSER-16344

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ab initio study of a mechanically gated molecule: From weak to strong correlation

Greuling, A. ; Rohlfing, M. ; Temirov, R. ; Tautz, F. S.FZJ* ; Anders, F. B.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10925  doi:10.1103/PhysRevB.84.125413

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 theories taking into account both the nonlocality 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.

Keyword(s): J

Note: We thank the Deutsche Forschungsgemeinschaft for financial support (Grants RO 1318/6-1, AN 275/6-2, and TA 244/5-2). Computational resources have been provided by the John von Neumann Institut fur Computing (NIC) at the Forschungszentrum Julich.

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Contributing Institute(s):

1. Funktionale Nanostrukturen an Oberflächen (PGI-3)
2. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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