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Ryndyk, Dmitry A. ; Donarini, Andrea ; Grifoni, Milena ; Richter, Klaus

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical 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
Date5 August 2013
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni
Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
Identification Number
ValueType
10.1103/PhysRevB.88.085404DOI
1210.5615arXiv ID
Classification
NotationType
73 . 63 . − bPACS
85 . 65 . + hPACS
KeywordsADDITION ENERGIES; CONDUCTANCE;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedNo, this version has not been refereed yet (as with preprints)
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-248892
Item ID24889

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