Fig. 6: STMBJ kinetic Monte Carlo simulations of tipped gold – diaryl bullvalene – gold junctions.

STMBJ kinetic Monte Carlo simulations of tipped gold – diaryl bullvalene – gold junctions retracted at 0.5 Å ms⁻¹ and sampled at 30 kHz for bullvalene constitutional isomers A – L at various conformations m or p of the bullvalene-aryl bonds. a Lowest-conformer DFT potential-energy surfaces, or else just single-point energies for F, I, J, and L. b Various analogous DFT transition-state potential-energy surfaces. c Speedup factor for various Cope-rearrangements in situ for the slowest interconversion reaction rate, compared to that of a single reaction in solution (observed⁴⁰ at 1.1 kHz); the squares pertain to the A – D – B interconversion at the equipotential separation of \(d\) = 15.6 Å. d Mole fraction of highly conductive isomers (results for others are shown in Supplementary Fig. 6). e NEGF junction conductances for the most significant isomers. f Conductance histogram made from 3000 simulated traces, and its major isomeric contributors. Colours for isomers: A black, B red, C blue, E brown. Colours for transition states: A–D blue, B–C red, B–D black, B–E magenta, D–G green, G–K brown. Source data are provided as a Source Data file.