Semiempirical study of hydrogen addition to single-walled carbon nanotubes

摘要

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.