Fig. 5

Gold/molecule/gold junctions quantum calculations. Top and lateral views of metallocycle cation with -OTF anions (CF₃SO₃−). a for 5, b for [5 + C₆₀], c for 6, d for [6 + C₆₀]. Single-molecule junctions containing CF₃SO₃⁻anions, where the terminal atom of the gold tip is bonded above and below to the nitrogen atom of the pyridine with a Au–N distance of 2.3 Å. e for 5, f for [5 + C₆₀] where the angles between the Au–N bond formed by electrode-apex Au and N of the connected anchor pyridine and pi-orbital of this pyridine are around 45° and 65°, respectively after geometrical optimization. Quite similar junction geometries for 6 and [6 + C₆₀] are not shown which could be found in Supplementary Fig. 42. Gold atoms in the electrodes are colored yellow. In the molecule, gray, blue, and white represent carbon, nitrogen, and hydrogen atoms; green, light yellow, red, large grep, and orange represent fluorine, sulfur, oxygen, platinum, and phosphorus atoms. g, Transmission functions of 5, [5 + C₆₀] and the distorted 5 (denoted as 5′) which is obtained from the junction of [5 + C₆₀] by removing C₆₀. h, Transmission functions of 6, [6 + C₆₀] and the distorted 6 (denoted as 6′) which is obtained from the junction of [6 + C₆₀] by removing C₆₀. The resonances of red curve are labeled by red words while the blue curve correspond to blue words. Corresponding room temperature electric conductances are shown in Supplementary Fig. 42