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|| mesh is used for DFT (DFT+Σ) calculations. The HOMO peak position does not change when 24 Au atoms/layer are used instead
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|| mesh is used for DFT (DFT+Σ) calculations. The HOMO peak position does not change when 24 Au atoms/layer are used instead.
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This is within 1 degree of the thermal average (at 290 K) of the dihedral angle in oligophenyldiamines with one Au atom bonded to each amine group
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This is within 1 degree of the thermal average (at 290 K) of the dihedral angle in oligophenyldiamines with one Au atom bonded to each amine group.
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72849136119
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Junction geometries include junctions relaxed under tensile or compressive strains, junctions with and without inversion symmetry, and those with, the molecule oriented at different angles relative to the surface normal
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Junction geometries include junctions relaxed under tensile or compressive strains, junctions with and without inversion symmetry, and those with, the molecule oriented at different angles relative to the surface normal.
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