Stability, electronic structure, and magnetic moment of vanadium phthalocyanine grafted to the Au(1 1 1) surface

Abstract The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(1 1 1) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction mechanisms between constituents of the hybrid system consisting of V-Pc molecule and Au surface, and determine geometry changes in the system, particularly in the grafted molecule. We find out that the energetically most stable configuration of the V-Pc/Au(1 1 1) occurs when V-Pc is grafted to the Au surface’s fcc site, which leads to the reduction of the point group symmetry of the hybrid system in comparison to the free standing V-Pc molecule. Further, our studies reveal that the electronic structure and magnetic properties of the V-Pc change significantly after adsorption to the Au(1 1 1). Generally, these studies shed light on physical mechanisms of the V-Pc adsorption to metallic surfaces and open up new prospects for design of novel spintronic devices.