Fig. 4: DFT calculated adsorption configurations. | Communications Chemistry

Fig. 4: DFT calculated adsorption configurations.

From: Testing functional anchor groups for the efficient immobilization of molecular catalysts on silver surfaces

Fig. 4: DFT calculated adsorption configurations.

a Adsorption configuration of molecule with the Cl ligand facing the substrate in side view, b in top view. The binding energy Eb is given above. Color code: white = H, dark gray = C, blue = N, red = O, yellow = S, green = Cl, light gray lattice = top layer Ag, dark gray lattice = second layer Ag, turquoise = Re. c Simulated constant current topography, details in ‘Methods’. d Adsorption configuration of molecule with the CO group facing the substrate in side view, e in top view. f Simulated constant current topography. g Adsorption configuration of molecule with the sulfur anchors facing the substrate in side view, h in top view. i Simulated constant current topography. Tunneling parameters of the simulated topographies: Ubias = 1 V, Iset = 50 pA. All scale bars have the length of one nanometer. Images were generate using the OVITO software package48.

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