Fig. 5: Tipped gold – diaryl bullvalene – gold junctions used in initial STMBJ simulations.
From: Controlling piezoresistance in single molecules through the isomerisation of bullvalenes
Tipped gold – diaryl bullvalene – gold junctions comprising of 4-layer Au(111) (4 × 4) surfaces plus 4-atom atomic models to which bullvalenes bind. The structure shown is for the Amm conformer at \(d\) = 15.2 Å; green- bullvalene 3-membered ring, cyan- other carbon, white- hydrogen, yellow- sulfur, gold- gold. The parameter d is frozen in initial cluster-model simulations, whilst d’ is frozen in these periodic-image simulations, along with the outer two gold layers of each electrode model. Source data are provided as a Source Data file.
