Abstract
The adsorption and self-assembly of a Zn-tetraphenylporphyrin derivative (Zn-pCNTPP) with a cyano group was investigated on KBr(001) and MgO(001) using low-temperature non-contact atomic force microscopy (nc-AFM) combined with dispersion-corrected density-functional theory (DFT). The deposition of Zn-pCNTPP at submonolayer coverage leads on both surfaces to self-assembled networks, in which the porphyrin assumes a planar adsorption configuration with the macrocycle parallel to the surface. DFT calculations confirm the planar adsorption geometry and reveal important differences in the adsorption on KBr vs. MgO. While a global minimum structure is found on KBr due to a strong CN⋯K interaction, multiple and energetically nearly equivalent adsorption sites occur on MgO. Therefore, commensurate adsorption on KBr is suggested, while optimizing the molecule–molecule over molecule–surface interactions is more important on MgO, which is experimentally both evidenced by the nc-AFM data. The expected Zn adsorption site ontop of the anion is the energetically most favored configuration only on KBr, while on MgO, it is above the surface cation.
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