First-principles molecular transport calculation for the benzenedithiolate molecule

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

Research output: Contribution to journal › Article › Research › peer-review

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

Fingerprint

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

First-principles molecular transport calculation for the benzenedithiolate molecule. / Rumetshofer, Michael; Dorn, Gerhard; Boeri, Lilia; Arrigoni, Enrico; von der Linden, Wolfgang.

In: New journal of physics , Vol. 19, No. 103007, 04.10.2017.

Research output: Contribution to journal › Article › Research › peer-review

Rumetshofer, M, Dorn, G, Boeri, L, Arrigoni, E & von der Linden, W 2017, 'First-principles molecular transport calculation for the benzenedithiolate molecule' New journal of physics , vol. 19, no. 103007. https://doi.org/10.1088/1367-2630/aa8117
Rumetshofer M, Dorn G, Boeri L, Arrigoni E, von der Linden W. First-principles molecular transport calculation for the benzenedithiolate molecule. New journal of physics . 2017 Oct 4;19(103007). https://doi.org/10.1088/1367-2630/aa8117
Rumetshofer, Michael ; Dorn, Gerhard ; Boeri, Lilia ; Arrigoni, Enrico ; von der Linden, Wolfgang. / First-principles molecular transport calculation for the benzenedithiolate molecule. In: New journal of physics . 2017 ; Vol. 19, No. 103007.
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