Model of carbon nanofiber internal structure formation and instability of catalytic growth interface

I. A. Merkulov, V. I. Merkulov, A. V. Melechko, K. L. Klein, D. H. Lowndes, and M. L. Simpson

Phys. Rev. B 76, 014109 (2007) 

It is well known that the internal structure determines the properties of carbon nanotubes and carbon nanofibers. However, a fundamental understanding of the processes that drive structure formation is missing, hindering the development of controlled synthesis strategies. Here we use theoretical calculations to explore the time evolution of the shape of the interface between the catalyst nanoparticle and its associated graphitic nanofiber at the initial stages of growth. This phenomenological description of the behavior of the catalyst nanoparticle-graphite interface constructed with model parameters provides new understanding of the mechanisms that control the internal structure of carbon nanofibers. We show that if the magnitude of the interface curvature exceeds a critical value crit, the interface loses stability and a cavity forms in the center of the nanofiber.

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