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Updated: Aug 7, 2026

Fabrication, Densification, and Replica Molding of 3D Carbon Nanotube Microstructures
Published on: July 2, 2012
Role of the catalyst in the growth of single-wall carbon nanotubes
Perla B Balbuena1, Jin Zhao, Shiping Huang
1Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
Abstract:
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.
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