Nickel adsorption at Stone-Wales defect sites in (10,0) zig-zag and (5,5) armchair single-wall carbon nanotubes was studied using density functional theory. The stable adsorption sites and their binding energies on various Stone-Wales defect types were analyzed and compared to those on perfect side-walls. It was determined that the sites which formed via fusion of 7-7 and 6-7 rings were the most exothermic in the case of (10,0) and (5,5) defective tubes. In addition, the C-C bonds associated with Stone-Wales defects were more reactive than was the case for a perfect hexagon; thus enhancing the stability of Ni adsorption. The Ni adsorption was found to have a noticeable relationship to the orientation of the Stone-Wales defect with respect to the tube axis. The nature of the Ni adsorption on Stone-Wales defects that had a similar orientation was identical, in spite of the differing chiralities.

Ni Adsorption on Stone-Wales Defect Sites in Single-Wall Carbon Nanotubes. S.H.Yang, W.H.Shin, J.K.Kang: Journal of Chemical Physics, 2006, 125[8], 084705