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. 2021 Sep 24;12:5635. doi: 10.1038/s41467-021-25932-6

Fig. 4. Real-space pseudopotential DFT calculations for the breaking of the dative bond in CO-FePc with a CO tip.

Fig. 4

a Schematic shows the interactions between the CO tip and the CO-FePc complex on Cu(111). The red and green arrows indicate the direction of the forces acting on the tip apex and on the bottom C atom, respectively. (Cu: yellow; C: black; O: red; Fe: brown) b, c are line cuts of 3D force map for the calculated compressive vertical force on the tip apex, and the lateral force acting on the bottom C (of the CO attached to FePc). The x and y axes are the horizontal positions and heights of the tip with respect to an equilibrium position. The dashed curves in b and c correspond to the measured force, 220 pN, and where the shear force approaches -400 pN. The red dashed boxes indicate the same region in b and c where the dative bond is most likely to be ruptured.