  The studies of electronic and magnetic properties of V-Pc molecule adsorbed
onto Au(111) 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(111) 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(111). 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.
