FePc on Rh(111) surface: DFT study

In this work, we compare the adsorption properties of FePc and F₁₆FePc on Rh(111) in order to study the effect of fluorination on electronic properties of FePc molecule using density of functional theory calculations and taking into consideration the van der Waals interaction, optB88 functional specifically.  The results show a symmetry reduction of the fourfold (C4) molecules due to the deformation along [1i0] axis in both molecules when deposited on Rh(111) surface. In addition, we noticed that the charge transfer, which has substrate – molecule direction, doubles when adsorbing F₁₆FePc on Rh(111). This leads to the possibility to tune the charge transfer coming from Rh substrate for capacitor like applications.