The reactivities of various carbon sites on (5,5) single-walled carbon nanotubes of C70H20 with and without a Stone-Wales defect were predicted computationally. The properties determined included the average local ionization energy and pyramidization angle on the surfaces of the bare tubes, the chemisorption energies, bond lengths and stretching frequencies for chemisorbed H and F atoms, and the effects of H and F chemisorption upon the Homo-Lumo energy gaps. There was a good correlation between the minima of the local ionization energy and the chemisorption energies at various carbon sites, indicating that the ionization energy provided an effective means for rapidly and inexpensively assessing the relative reactivities of the carbon sites of single-walled carbon nanotubes. The pyramidization angle, which was a measure of local curvature, also showed a relationship to site reactivity. The most reactive carbon site, identified by having the lowest ionization energy and largest pyramidization angle, was in the Stone-Wales defect region, which also had the least reactive carbon site, having the highest ionization energy and smallest pyramidization angle. The presence of a Stone-Wales defect and also H and F chemisorption decreased the Homo-Lumo gap of (5,5) single-walled carbon nanotube.

Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect. T.C.Dinadayalane, J.S.Murray, M.C.Concha, P.Politzer, J.Leszczynski: Journal of Chemical Theory and Computation, 2010, 6[4], 1351-7