Curvature dependence of the metal catalyst atom interaction with carbon nanotubes walls

Interactions of the transition metal atoms with carbon nanotube walls are i nvestigated using a tight-binding molecular dynamics method that allows for spin unrestricted geometry optimization. Comparison with the results for b onding on graphite indicates major differences in bonding sites, magnetic m oments and the direction of charge transfer. The significant values of magn etic moments obtained for the metal atoms on nanotube walls is consistent w ith the recent experimental findings. (C) 2000 Elsevier Science B.V. All ri ghts reserved.