Phys. Rev. Lett. 100, 056105 (2008) [4 pages]Understanding the Nucleation Mechanisms of Carbon Nanotubes in Catalytic Chemical Vapor DepositionReceived 28 September 2007; published 8 February 2008 The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical concentration of surface carbon atoms is reached. The solubility of carbon in the outermost Ni layers, that depends on the initial, crystalline or disordered, state of the catalyst and on the thermodynamic conditions, is therefore a key quantity to control the nucleation. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.100.056105
DOI:
10.1103/PhysRevLett.100.056105
PACS:
68.55.ap, 81.07.De, 81.15.Gh, 85.40.Sz
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