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First-principles molecular transport calculation for the benzenedithiolate molecule
2017
New Journal of Physics
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
doi:10.1088/1367-2630/aa8117
fatcat:urz2ivv7jvfa3asegxlz6vry5y