Hydrogen Storage of Carbon Nanotubes: Theoretical Studies
a self-consistent-charge density-functional tight-binding method was employed to study the electronic and atomic structures of full hydrogenation carbon nanotues (CNTs) which are relevant to hydrogen storage and device application. Intriguing trends of the geometrics, hydrogenation energy and energy gaps of full hydrogenation of carbon nanotubes as a function of the nanotubes diameter will also be described.
Y. J. Wang et al., "Hydrogen Storage of Carbon Nanotubes: Theoretical Studies", Advanced Materials Research, Vols. 179-180, pp. 722-727, 2011