Figure 1.

(a) Chemical structure of the investigated molecular junctions, that is, 1,2,-bis(2-phenylethynyl)benzene bonded to Au electrodes via the commonly used anchoring groups pyridine, thiolate (−S), and isocyanide (−NC). (b) Model systems to simulate the single molecule junction employing periodic boundary conditions. (c) Top view of the single molecule (monolayer) junction with the dashed (solid) box indicating the unit cell for the periodic calculations; the upper electrode is removed. (d) Top view of the unit cell used for studying a cluster comprising 16 molecules (top electrode omitted in the plot). The geometric structures and setup of all investigated clusters can be found in Figure S1 in the Supporting Information.