Thermodynamic modeling of hydrogen adsorption on carbon nanotubes during CVD growth

The growth of carbon nanotubes using hydrogen plasmas has received much attention in recent years, but far less attention has been given to the effect of adsorbed hydrogen on the relative stability of the final, possibly defective, structures. Presented here is a general analytical model for describing the energetics and relative stability of defective carbon SWNTs in the presence of adsorbates. The model is parameterized for the case of hydrogen, using results obtained from first principles simulations, and is constructed around experimentally relevant parameters such as the concentrations and configurations of adsorbates on the nanotube walls.