The early stages of carbon nanotube nucleation are investigated using field ion/electron microscopy along with in situ local chemical probing of a single nanosized nickel crystal. To go beyond experiments, tight-binding Monte Carlo simulations are performed on oriented Ni slabs. Real-time field electron imaging demonstrates a carbon-induced increase of the number density of steps in the truncated vertices of a polyhedral Ni nanoparticle. The necessary diffusion and step-site trapping of adsorbed carbon atoms are observed in the simulations and precede the nucleation of graphene-based sheets in these steps. Chemical probing of selected nanofacets of the Ni crystal reveals the occurrence of C(n) (n = 1-4) surface species. Kinetic studies prove C(2+) species are formed from C(1) with a delay time of several milliseconds at 623 K. Carbon dimers, C(2), must not necessarily be formed on the Ni surface. Tight-binding Monte Carlo simulations reveal the high stability of such dimers in the first layer beneath the surface.
Moors, M., Amara, H., Visart de Bocarmé, T., Bichara, C., Ducastelle, F., Kruse, N., & Charlier, J.-C. (2009). Early Stages in the Nucleation Process of Carbon Nanotubes. ACS Nano, 3(3), 511-516. https://doi.org/10.1021/nn800769w (Original work published 2009)