MD Simulations of Catalytic Carbon Nanotube Growth: Important Features of the Metal-Carbon Interactions

摘要

The nucleation of single-walled carbon nanotubes (SWCNTs) on catalyst cluster surfaces was studied by molecular dynamics (MD) simulation. It was found that SWCNTs grow from graphitic islands that precipitate on the cluster surface, and that the weak interaction between the catalyst metal particle and the bond-saturated island atoms (i.e., the carbon atoms at the center of the island that are bonded to three other carbon atoms) plays a critical role in the lifting of the carbon island off the particle surface.