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Many-body localized molecular orbital approach to molecular transport
Ryndyk, Dmitry A., Donarini, Andrea
, Grifoni, Milena und Richter, Klaus
(2013)
Many-body localized molecular orbital approach to molecular transport.
Physical Review B (PRB) 88 (8), 085404.
Veröffentlichungsdatum dieses Volltextes: 12 Jul 2012 10:52
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.24889
Zusammenfassung
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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| Dokumentenart | Artikel | ||||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B (PRB) | ||||||
| Verlag: | AMER PHYSICAL SOC | ||||||
|---|---|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||||
| Band: | 88 | ||||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 8 | ||||||
| Seitenbereich: | 085404 | ||||||
| Datum | 5 August 2013 | ||||||
| Institutionen | Physik > Institut für Theoretische Physik > Lehrstuhl Professor Grifoni > Arbeitsgruppe Milena Grifoni Physik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Klaus Richter | ||||||
| Identifikationsnummer |
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| Klassifikation |
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| Stichwörter / Keywords | ADDITION ENERGIES; CONDUCTANCE; | ||||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||||
| Status | Veröffentlicht | ||||||
| Begutachtet | Nein, diese Version wurde noch nicht begutachtet (bei preprints) | ||||||
| An der Universität Regensburg entstanden | Ja | ||||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-248892 | ||||||
| Dokumenten-ID | 24889 |
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