Characterization of Metallo-porphine Monolayer and Bilayer on Ag(111): Screening of Substrate Effects

Abstract

The structures and magnetic properties of monolayer and bilayer of transitional metallo-porphine (MP) species (M = Mn, Fe, Co, Ni, Cu) on the Ag (111) substrate are investigated by DFT based first-principle method. The MP monolayer has a distortion about 10° towards the substrate due to strong interaction between adsorbed molecule and substrate. The molecule-substrate interaction could quench the magnetic moment of the adsorbed molecule. For MP bilayer adsorption on the Ag (111), the top layer remains its planar structure and magnetic moment due to the screening of substrate effects by bottom layer, meanwhile the bottom layer has strong structural distortions and obvious variations of magnetic moment.