(467e) A Simulation Study of the Effect of CO on the Iron Particle and Nanotube Nucleation.

Single-walled carbon nanotubes (SWCNTs) are seamless cylinders of graphene that have been at the forefront of nanotechnology research for the past two decades. They possess a range of exceptional properties including high strength (~37 GPa), thermal conductivity (~3500 W/m/K), and ballistic electronic transport. Recent progress in FC-CVD using Iron particles has shown the ability of these particles to produce highly selective chiral nanotubes with diameter profiles in the range of 1 nm to 4 nm. Iron (Fe) nanoparticles have attracted great interest due to their potent magnetic and catalytic properties which strongly depend on the structures and morphologies.

In this work, we use molecular dynamics to simulate a floating catalyst chemical vapor deposition (FC-CVD) process using carbon monoxide (CO) as the main carbon source. Additionally, DFT simulations help to quantify the strength of interaction and study preferred adsorption sites for different surface compositions. Detailed knowledge of the structure and dynamic evolution in the composition for the iron particles during the production of carbon nanotubes (CNTs) is important for understanding many surface phenomena such as adsorption, oxidation, and catalytic reactions and their effects on nanotube nucleation and growth.