Role of the catalyst in the growth of single-wall carbon nanotubes.
- Additional Document Info
- View All
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.
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