First-principles molecular transport calculation for the benzenedithiolate molecule

First-principles molecular transport calculation for the benzenedithiolate molecule

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 mechani...

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Bibliographic Details
Main Authors: M Rumetshofer, G Dorn, L Boeri, E Arrigoni, W von der Linden
Format: Article
Language:English
Published: IOP Publishing 2017-01-01
Series:New Journal of Physics
Subjects:
molecular electronics
benzenedithiolate
first-principles
charge transport
electron correlations
monoatomic chain
Online Access:https://doi.org/10.1088/1367-2630/aa8117

Internet

https://doi.org/10.1088/1367-2630/aa8117

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