This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.84.125413 in citations.
Please use the identifier: http://hdl.handle.net/2128/10925 in citations.
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
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 bot...
Saved in:
Personal Name(s): | Greuling, A. |
---|---|
Rohlfing, M. / Temirov, R. / Tautz, F.S. / Anders, F.B. | |
Contributing Institute: |
Quantum Nanoscience; PGI-3 JARA-FIT; JARA-FIT |
Published in: | Physical Review B Physical review / B, 84 84 (2011 2011) 12 12, S. 125413 125413 |
Imprint: |
College Park, Md.
APS
2011
|
Physical Description: |
125413 |
DOI: |
10.1103/PhysRevB.84.125413 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
84 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/10925 in citations.
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. |