Single-Molecule Magnets and Surfaces at Density Functional Level of Theory: a Study of Their Properties Before and After Adsorption

The present thesis studies single-molecule magnets (SMM) from the Fe4-family, surfaces (Au(111), Cu(100)-c(2x2)N and La0.67Sr0.33MnO3) and their properties before and after adsorption at density functional level of theory. The main goals focus on the elucidation and evaluation of the interactions in such hybrid systems and the set-up of a reliable and flexible computational protocol, in the framework of the Gaussian and plane wave (GPW) method, able to reproduce the structural, magnetic and electronic properties of the SMMs and surfaces as isolated and hybrid systems.