Publications Details

Semiempirical study of hydrogen addition to single-walled carbon nanotubes

Cahill, P.A.

Single-walled carbon nanotube models have been constructed by insertion of 10-carbon bracelets into C{sub 70} to form C{sub 90} and C{sub 120}. Semiempirical heats of vicinal hydrogenation along the sides of the tubes are {approximately}40 kcal/mol more endothermic (less stable) than addition to the endcaps. Based on the similarity of the endcaps to C{sub 60}, hydrogenation of nanotubes is estimated to be approximately thermoneutral; therefore, only relatively high energy dienes or other species are likely to yield stable addended products.