Molecular Magnets on Surfaces: In Silico Recipes for a Successful Marriage

As you begin your journey to the single molecule magnets, those of you who had the vision to deal with their real applications in the nearest future may well understand why you need to study surfaces and their interactions with molecular magnets (MMs). Indeed, the stairway to MM-based devices are made of several steps of which the adsorption on the surface (@surface) represents the first and crucial one. Ab initio characterization of molecular magnets adsorbed on a surface still has a limited impact at the numeric level in the literature, and this is due to the intrinsic complexity of the system and the demanding computational resources needed. Therefore, an assessment of the computational protocols will be presented for all the considered scenarios focusing on their limits and applicability. In this regard, a survey of systems that appeared in literature will serve as a guide in the route to the ‘heaven’ of operating molecular devices. The objectives of this chapter are threefold: (i) to introduce the reader to the criteria to be considered in the computational engineering of the in silico experiment for the MM@surface scenario; (ii) to give indications on the surface modelling and the whole MM@surface; (iii) to disclose the role of the surface and its effects on the geometry and the magnetic properties on the adsorbed molecular magnets and(or) vice versa.