Fig. 3

DFT simulations and high-resolution imaging. a DFT calculated STM image for Ag₃₇₄ by using the known atomistic structure of the nanocluster¹⁷. Image area: 5 × 5 nm². The image has been simulated by using voltage and current settings of −1.4 V and 20 pA, respectively. Black arrows indicate individual methyl groups. b Height profile taken along the blue line in a. The three arrows show positions of the same methyl groups as shown in a. c STM topography images of single TBBT molecules in various orientations bound to an Au(111) surface. Image settings: (1,2) 1.0 V, 30 pA, 1.51 × 1.51 nm²; (3–5) 1.2 V, 60 pA, 1.50 × 1.50 nm², all at LN₂ temperature. (Zoomed in from different large images, the resolution had small deviation.) d shows height scans of the molecules as marked in c by numbers 1–5. e A topography image of Ag₃₇₄ at submolecular resolution (bias: −1.2 V, current: 10 pA, scan size: 4.81 × 4.81 nm²). f Height profiles of the cluster along the lines marked in e. g The same cluster as in e, with 11 detailed features showing similarity to the ligand configurations at Au(111) shown in h. STM imaging at LHe temperature