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

The interaction of carbon 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 observed by ETEM, HRTEM, STM or Raman measurement. We performed quantum chemical calculations to investigate (i) the binding strength and geometry of a variety of metals with carbon nanotubes and graphene (ii) the curvature dependence of the binding energy and lastly (iii) we offer an explanation as to why the reported metal-CNT/graphene binding strength varies widely in the literature.