The Interaction of Carbon and Boron Nitride Nanotubes with Metals

The interaction of carbon and boron nitride nanotubes 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. We performed quantum chemical calculations to investigate the binding strength and geometry of a variety of metals with carbon and boron nitride nanotubes. We examined both binding by individual metal atoms and the interaction with metallic surfaces, including by graphene and hexagonal boron nitride in addition to tubes. We will discuss the trends in binding energies, as well as the changes in the density of states induced by adsorption.