Electronic and magnetic properties of metal phthalocyanines on Au(111) surface: A first-principles study

A first-principles study is performed to explore the electronic and magnetic properties of several 3d transition metal phthalocyanines (including MnPc, FePc, NiPc, and CuPc) adsorbed on a Au(111) surface. Our results show that the most favorite adsorption site is the top site for MnPc molecule whereas it is the hcp site for other molecules. The electronic structures of MnPc and FePc change obviously when they are adsorbed onto the Au(111) surface, while those of NiPc and CuPc change slightly near the Fermi level due to the weak molecule-surface interactions. By analyzing the properties of d orbitals at the spatial and energy scales, we have discussed the possible Kondo effect related to these metal phthalocyanines adsorbed on the Au(111) surface.