Computational Studies of Catalytic Particles for Carbon Nanotube Growth
J. Comput. Theor. Nanosci., Vol.6, No.1, 1-15
We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has been seen, for example, that the surface curvature—or local surface curvature—of the particle plays a dominant role in the melting mechanism and temperature. It has also been observed that the melting mechanism for small clusters is different to that of larger clusters.