Hybrid Interfaces Unveiled by Ab Initio Simulations

The most practical theoretical framework that describes hybrid materials in a realistic manner proves to be the density functional theory (DFT). In this contribution I will demonstrate that ab initio studies based on DFT can be successfully employed to fundamentally elucidate and explain a large variety of surface-science measurements. Furthermore, I will show that due to its predictive power, the DFT (i) represents a fundamental theoretical engine that essentially guides the experiments and (ii) is a pathfinder in designing novel materials. For example, when graphene adsorbs on metal substrates the subtle interplay between the electrostatic, the weak van der Waals and the strong chemical interactions can be precisely manipulated by intercalation and crystallographic surface termination. In turn, this leads to graphene patches with different reactivities that can be easily used to select the reaction path in on-surface chemical synthesis and uniaxially align 1D sandwich molecular wires.