Molecular magnets and surfaces: A promising marriage. A DFT insight

A survey about the characterization of molecular magnets adsorbed on surfaces by density functional methods studied in our laboratory is presented. Several computational issues afflict the description of the different players involved and, therefore, first a discriminating analysis of the single players and afterwards the scenario in which they interact are presented. An assessment of the applicable computational protocols describing the evolution of the magnetic properties of some molecular magnets from the bulk to the surface adsorbed scenario is presented. The limits of the approaches and their applicability are also discussed. In the framework proposed, the role of the surface and its effects on the geometry and the magnetic properties on the adsorbed molecular magnets are enlightened.