Role of the catalyst in the growth of single-wall carbon nanotubes. Conference Paper uri icon


  • Classical molecular dynamics simulations are carried out to analyze the physical state of the catalyst, and the growth of single-wall carbon nanotubes under typical temperature and pressure conditions of their experimental synthesis, emphasizing the role of the catalyst/substrate interactions. It is found that a strong cluster/substrate interaction increases the cluster melting point, modifying the initial stages of carbon dissolution and precipitation on the cluster surface. Experiments performed on model Co-Mo catalysts clearly illustrate the existence of an initial period where the catalyst is formed and no nanotube growth is observed. To quantify the nature of the Co-Mo2C interaction, quantum density functional theory is applied to characterize structural and energetic features of small Co clusters deposited on a (001) Mo2C surface, revealing a strong attachment of Co-clusters to the Mo2C surface, which may increase the melting point of the cluster and prevent cluster sintering.

published proceedings

  • J Nanosci Nanotechnol

author list (cited authors)

  • Balbuena, P. B., Zhao, J., Huang, S., Wang, Y., Sakulchaicharoen, N., & Resasco, D. E.

complete list of authors

  • Balbuena, Perla B||Zhao, Jin||Huang, Shiping||Wang, Yixuan||Sakulchaicharoen, Nataphan||Resasco, Daniel E

publication date

  • January 1, 2006 11:11 AM