466931 Growth of Single-Walled Carbon Nanotubes with Rh and Cu Catalysts
Subsequently, in this work, using DFT and AIMD simulations we investigate and compare two transition metals Cu and Rh, both of which have low solubility towards carbon. The study is conducted for supported and unsupported nanoparticles. The dissolution of carbon in different sizes of metal nanoparticles is studied. These carburized metal nanoparticles are then brought into contact with graphene fragments and CNT caps with certain chirality to study the interaction and energetics between them. Finally, AIMD simulations of these systems will reveal their dynamics and the changes, if any, in the chirality of these caps. In conclusion, this will shed light on the effect of low carbon-dissolving transition metals on CNT chirality and geometry as possible catalysts for CNT growth.
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 Gomez-Ballesteros, J.L., Balbuena, P.B., ‘Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes’, Phys. Chem. Chem. Phys. 17: 15056-15064 (2015)
 Silvearv, F., Larsson, P., Jones, S., Ahuja, R., Larsson, A., ‘Establishing the most favorable metal–carbon bond strength for carbon nanotube catalysts’, J. Mater. Chem. C 3: 3422-3427 (2015)
 Li, J., Croiset, E., Ricardez-Sandoval, L., ‘Effects of metal elements in catalytic growth of carbon nanotubes/graphene: A first principles DFT study’, Applied Surface Science 317: 923–928 (2014)
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