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Our preliminary calculations demonstrated that a π-conjugated molecule with S-Au connections has a higher conductance by 2 orders of magnitude than that with direct C-Au connections.
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Optimized Au-S bond lengths of PPh(n)DTs and PA(n)DTs with additional two gold atoms are about 2.4 Å at B3LYP/LNAL2DZ level of theory as shown in Figures 1S and 2S of the Supporting Information.
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For PPh(6)DT and PPh(7)DT, the transmission functions calculated from the HOMO-3 to the LUMO+2 are shown in Figure 7(c).
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