Fig. 4: Calculated tip-surface forces and COOP. | Nature Communications

Fig. 4: Calculated tip-surface forces and COOP.

From: Probing weak chemical interactions of metal surface atoms with CO-terminated AFM tips identifies molecular adsorption sites

Fig. 4

a–c Calculated force vs. distance curves for Cu(111), Ag(111), and Au(111) [PBE-D3(BJ)/pw (PAW)]. The curves above top, bridge, and hollow sites (fcc and hcp) are colored in red, blue, and orange, respectively. The “ΔF = force(bridge site) − force(top site)” values give the force difference between top and bridge sites. d–f COOP (black solid line) as a function of energy for the minimum of the potential energy vs. distance curves above the top position [tip-surface distance = 284 pm on Cu(111), 305 pm on Ag(111), and 322 pm on Au(111)]. Binding interactions (COOP > 0) are colored in blue, anti-binding interactions (COOP < 0) in orange. The black dashed lines represent the iCOOP.

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