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. 2021 Nov 10;7(46):eabj9751. doi: 10.1126/sciadv.abj9751

Fig. 1. Geometry of the metastable s-PTCDA configuration.

Fig. 1.

(A) Three-dimensional model of the standing PTCDA molecule (black, carbon atoms; red, oxygen atoms; white, hydrogen atoms) on two Ag adatoms (blue) on the Ag(111) surface (gray). (B) STM images (−50 mV, 0.2 nA, 25 × 25 Å2) of all six observable azimuthal orientations of s-PTCDA, linked to the respective adatom dimers, D1 (blue) or D2 (purple). The center adatom (gray) is part of all dimers. Three D2 dimers and six D1 dimers with pairwise identical azimuthal orientations can form in this way. (C) Top and side views of the two observed adatom pedestals, D1 and D2, with adatom distances computed by PBE + vdWsurf for the bare dimer (center row) and the dimer with PTCDA attached (top row).