First-principles molecular transport calculation for the benzenedithiolate molecule

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

Publikation: Beitrag in einer FachzeitschriftArtikel

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.
Originalspracheenglisch
Aufsatznummer103007
FachzeitschriftNew Journal of Physics
Jahrgang19
Ausgabenummer103007
DOIs
PublikationsstatusVeröffentlicht - 4 Okt 2017

Fields of Expertise

  • Advanced Materials Science

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