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Many-body localized molecular orbital approach to molecular transport
Ryndyk, Dmitry A., Donarini, Andrea
, Grifoni, Milena and Richter, Klaus
(2013)
Many-body localized molecular orbital approach to molecular transport.
Physical Review B (PRB) 88 (8), 085404.
Date of publication of this fulltext: 12 Jul 2012 10:52
Article
DOI to cite this document: 10.5283/epub.24889
Abstract
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol junction with gold electrodes. An effective few-level model is obtained from which spectral and transport properties are computed and are analyzed. Electron-electron interaction crucially affects transport and induces multiscale Coulomb blockade at low biases. At large bias, transport through asymmetrically coupled molecular edge states results in the occurrence of "anomalous" conductance features, i.e., of peaks with unexpectedly large/small height or even not located at the expected resonance energies.
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Details
| Item type | Article | ||||||
| Journal or Publication Title | Physical Review B (PRB) | ||||||
| Publisher: | AMER PHYSICAL SOC | ||||||
|---|---|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||||
| Place of Publication: | COLLEGE PK | ||||||
| Volume: | 88 | ||||||
| Number of Issue or Book Chapter: | 8 | ||||||
| Page Range: | 085404 | ||||||
| Date | 5 August 2013 | ||||||
| Institutions | Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter | ||||||
| Identification Number |
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| Classification |
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| Keywords | ADDITION ENERGIES; CONDUCTANCE; | ||||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||||
| Status | Published | ||||||
| Refereed | No, this version has not been refereed yet (as with preprints) | ||||||
| Created at the University of Regensburg | Yes | ||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-248892 | ||||||
| Item ID | 24889 |
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