Interactions of a transition-metal atom with defects in single-walled carbon nanotubes were investigated using density functional theory calculations. For three kinds of intrinsic defect (single vacancies, double vacancies, Stone-Wales defects) in (5,5) armchair and (10,0) zig-zag single-walled carbon nanotubes, stable configurations were analyzed. The orientation of the specific bonds of the defects was related to the most stable configuration among several possible configurations. The stable adsorption sites and binding energies of a Ni atom on three intrinsic defects were calculated and compared with those on perfect side-walls. All of the defects enhanced Ni adsorption, and the single vacancy exhibited the most exothermic binding. The results shed light on the nature of the interaction of the transition metal with defects in single-walled carbon nanotubes. This was particularly useful for the fabrication of nanosized transition metal particles supported on carbon nanotubes.

Interaction of a Transition Metal Atom with Intrinsic Defects in Single-Walled Carbon Nanotubes. S.H.Yang, W.H.Shin, J.W.Lee, S.Y.Kim, S.I.Woo, J.K.Kang: Journal of Physical Chemistry B, 2006, 110[28], 13941-6