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Conductance of molecular wires and transport calculations based on density-functional theory

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Evers, Ferdinand ; Weigend, F. ; Koentopp, M.
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Date of publication of this fulltext: 05 Jul 2021 09:17


The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders of magnitude. To address this puzzle we have analyzed the regime within which the approximations made in these calculations are valid. Our results suggest ...


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