title: Role of the catalyst in the growth of single-wall carbon nanotubes.
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.
authors.affiliation: Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.
authors.forename: Perla B
authors.initials: PB
authors.lastname: Balbuena
authors.forename: Jin
authors.initials: J
authors.lastname: Zhao
authors.forename: Shiping
authors.initials: S
authors.lastname: Huang
authors.forename: Yixuan
authors.initials: Y
authors.lastname: Wang
authors.forename: Nataphan
authors.initials: N
authors.lastname: Sakulchaicharoen
authors.forename: Daniel E
authors.initials: DE
authors.lastname: Resasco
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D044366:Transition Temperature
chemical_list: D037742:Nanotubes, Carbon