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• W2088357798 abstract "Using a scattering-state approach incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine−Au junctions is calculated and elucidated. In agreement with experiment, we find G decays exponentially with the number of phenyls with decay constant β = 1.7. A straightforward, parameter-free self-energy correction, including electronic exchange and correlations beyond density functional theory (DFT), is found to be essential for understanding the measured values of both G and β. Importantly, our results confirm quantitatively the picture of off-resonant tunneling in these systems and show that exchange and correlation effects absent from standard DFT calculations contribute significantly to β." @default.
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• W2088357798 date "2009-09-14" @default.
• W2088357798 modified "2023-10-18" @default.
• W2088357798 title "Length Dependence of Conductance in Aromatic Single-Molecule Junctions" @default.
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• W2088357798 doi "https://doi.org/10.1021/nl9021336" @default.
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