First-principles molecular transport calculation for the benzenedithiolate molecule

Michael Rumetshofer; Gerhard Dorn; Lilia Boeri; Enrico Arrigoni; Wolfgang von der Linden

doi:10.1088/1367-2630/aa8117

First-principles molecular transport calculation for the benzenedithiolate molecule

Michael Rumetshofer, Gerhard Dorn, Lilia Boeri, Enrico Arrigoni, Wolfgang von der Linden

Institute of Theoretical and Computational Physics (5150)

Research output: Contribution to journal › Article

Abstract

A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.

Original language	English
Article number	103007
Journal	New Journal of Physics
Volume	19
Issue number	103007
DOIs	https://doi.org/10.1088/1367-2630/aa8117
Publication status	Published - 4 Oct 2017

Keywords

molecular electronics
benzenedithiolate
first-principles
charge transport
electron correlations
monoatomic chain

Fields of Expertise

Advanced Materials Science

Access to Document

10.1088/1367-2630/aa8117Licence: CC BY

ru.do.17Final published version, 2.33 MB

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title = "First-principles molecular transport calculation for the benzenedithiolate molecule",

abstract = "A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.",

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AU - Rumetshofer, Michael

AU - Dorn, Gerhard

AU - Boeri, Lilia

AU - Arrigoni, Enrico

AU - von der Linden, Wolfgang

PY - 2017/10/4

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N2 - A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.

AB - A first-principles approach based on Density Functional Theory and Non-Equilibrium Green's functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.

KW - molecular electronics

KW - benzenedithiolate

KW - first-principles

KW - charge transport

KW - electron correlations

KW - monoatomic chain

U2 - 10.1088/1367-2630/aa8117

DO - 10.1088/1367-2630/aa8117

M3 - Article

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JO - New Journal of Physics

JF - New Journal of Physics

SN - 1367-2630

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