FePc on Ru(0001) surface: DFT study

In this work, we study the effect of oxygenation of Ru(0001) surface on the adsorption properties of FePc and F₁₆FePc by exploiting density of functional theory calculations and taking into consideration the van der Waals interaction, optB88 functional specifically. We compare the results between the pristine surface and O(2X2)/Ru(0001). The magnetic moment of the molecules adsorbed on pristine Ru(0001) is partially quenched but is enhanced when the molecules are adsorbed of O(2X2)/Ru(0001). Initially, the clean Ru(0001) loses charge to molecules, however the substrate gains charge from the molecule in the case of oxygenated system which leads to oxygen-tuned electronic properties for electronics applications.