Fig. 3
From: On-surface synthesis of a nitrogen-embedded buckybowl with inverse Stone–Thrower–Wales topology
On-surface reaction of 6b on Au(111). a Overview STM topography image of the surface after room temperature deposition of 6b, showing the predominant presence of self-assembled dimers (V = −1 V, I = 50 pA, scale bar: 5 nm). b High-resolution STM image of the highlighted area in a, consisting of a dimer, and an isolated molecule indicated with the white arrow (V = −1 V, I = 70 pA, scale bar: 1 nm). c DFT-simulated STM image of 6b corroborating the experimentally observed features (V = −1 V, scale bar: 1 nm). The colored dots serve as a guide to the eye for comparing the intramolecular features in experimental and simulated STM images. d, e Top and side views of the DFT equilibrium geometry of 6b. Rings highlighted in violet and magenta colors show an out-of-plane bending contributing to the distinguishing features in the STM images. f Overview STM topography image of the surface after annealing to 270 °C (V = −1 V, I = 40 pA, scale bar: 5 nm). The white circle highlights the half-closed species 7b. The white arrow indicates a still-present 6b on the surface. g High-resolution STM image of 7b (V = 10 mV, I = 50 pA, scale bar: 0.5 nm). h Corresponding UHR-STM image of 7b (open feedback parameters: V = −5 mV, I = 50 pA; Δz = −40 pm; scale bar: 0.5 nm). The red arrow indicates the hexagonal ring formed after this annealing step. i, j Top and side views of the DFT equilibrium geometry of 7b. The newly formed bond at this annealing step is highlighted in red
