The reactivity of 5/7/7/5 Stone-Wales defects was compared to that of the pristine side-walls of (5,5) and (10,0) carbon nanotubes using density functional theory. Infinite (periodic boundary conditions) tube models were used to investigate the reaction energy for CH2 additions to the ten [5,6], [5,7], [6,7] and [7,7] C-C junctions resulting from Stone-Wales rotations of the two unique bonds in (5,5) and (10,0) carbon nanotubes. In all cases, at least one of the junctions associated with the Stone-Wales defects was more highly reactive than the pristine tubes. The orientation of these junctions with respect to the tube axis mainly determined the exothermicity. The [7,7] junctions were not the most reactive sites in the Stone-Wales defects of (5,5) and (10,0) carbon nanotubes.

The Reactivity of Defects at the Sidewalls of Single-Walled Carbon Nanotubes: the Stone-Wales Defect. H.F.Bettinger, F.Lehrst: Journal of Physical Chemistry B, 2005, 109[15], 6922-4