Abstract
Original language | English |
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Journal | New journal of physics |
Volume | 19 |
Issue number | 103007 |
DOIs | |
Publication status | Published - 4 Oct 2017 |
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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
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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 -