The interaction of carbon and boron nitride nanotubes as well as graphene with metals*

The interaction of carbon and boron nitride nanotubes as well as graphene with metals is significant for a wide variety of applications. For example, the binding of tubes to transition metal nanoparticles plays a role in their catalytic growth, as well as in their nucleation. Similarly, the strength of nanotube-metal composites crucially depends on the interaction strength between the tube and the metal matrix. While metal doped graphene is also of interest in the field of catalysis, it is of major interest in spintronics due to the controllable spin transport and its perfect spin filtering. We performed quantum chemical calculations to investigate the binding strength and geometry of a variety of metals with graphene, carbon and boron nitride nanotubes. We examined both binding by individual metal atoms and the interaction with metallic surfaces.