Abstract Submitted to the NANOTUBE'05 Conference:

The formation of single-wall carbon nanotubes requires the presence of a metal catalyst whatever the technique used. To understand their growth mechanism, we have initiated a theoretical study in order to simulate the segregation and the self-organisation of the carbon atoms at the surface of metallic nanoparticles. We have developed a semi-empirical model based on the tight-binding method to describe binary systems. A minimal basis is used to obtain a transferable tight-binding parametrization of the C-C, Ni-Ni and Ni-C interactions applicable to binary systems. Using this model, we have investigated the first stage stages of the nucleation process using Monte Carlo simulations in the grand canonical ensemble and demonstrated the role played by the metal in the dissolution-segregation process of carbon atoms. We have also studied the effect of carbon atoms on the structural and catalytic properties of (100) and (111) metallic surfaces. These studies show different behaviour s of the surface as a function of the carbon coverage.

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