First-principles molecular transport calculation for the benzenedithiolate molecule

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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 languageEnglish
JournalNew journal of physics
Volume19
Issue number103007
DOIs
Publication statusPublished - 4 Oct 2017

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platinum
electrodes
molecules
gold
Green's functions
transport properties
diagrams
density functional theory
symmetry

Keywords

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

Fields of Expertise

  • Advanced Materials Science

Cite this

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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.",
keywords = "molecular electronics, benzenedithiolate, first-principles, charge transport, electron correlations, monoatomic chain",
author = "Michael Rumetshofer and Gerhard Dorn and Lilia Boeri and Enrico Arrigoni and {von der Linden}, Wolfgang",
year = "2017",
month = "10",
day = "4",
doi = "10.1088/1367-2630/aa8117",
language = "English",
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journal = "New journal of physics",
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TY - JOUR

T1 - First-principles molecular transport calculation for the benzenedithiolate molecule

AU - Rumetshofer, Michael

AU - Dorn, Gerhard

AU - Boeri, Lilia

AU - Arrigoni, Enrico

AU - von der Linden, Wolfgang

PY - 2017/10/4

Y1 - 2017/10/4

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

VL - 19

JO - New journal of physics

JF - New journal of physics

SN - 1367-2630

IS - 103007

ER -