Paper Citing NAMD - Abstract
Machado, L. D.; Legoas, S. B.; Soares, J. S.; Shadmi, N.; Jorio, A.; Joselevich, E.; Galvao, D. S.
Dynamics of the Formation of Carbon Nanotube Serpentines
PHYSICAL REVIEW LETTERS, 110 Art. No. 105502, MAR 8 2013
Recently, Geblinger et al. [Nat. Nanotechnol. 3, 195 ( 2008)] reported the experimental realization of carbon nanotube S-like shaped nanostructures, the so-called carbon nanotube serpentines. We report here results from multimillion fully atomistic molecular dynamics simulations of their formation. We consider one-mu m-long carbon nanotubes placed on stepped substrates with and without a catalyst nanoparticle on the top free end of the tube. A force is applied to the upper part of the tube during a short period of time and turned off; then the system is set free to evolve in time. Our results show that these conditions are sufficient to form robust serpentines and validates the general features of the "falling spaghetti model'' proposed to explain their formation. DOI: 10.1103/PhysRevLett.110.105502
