Herein, we investigate the chemisorption of hydrogen on double wall carbon nanotubes
(DWCNT) employing density functional theory and periodic boundary conditions. In
agreement with recent investigations based on Lennard-Jones potentials, we found that the
(n, m)@(n+ 9, m) combination is favored for tubes with small diameters. The C–H binding
energies determined for the (16, 0) single wall carbon nanotubes (SWCNT) are nearly
identical to those computed for the (7, 0)@(16, 0) and (8, 0)@(16, 0) DWCNTs. For both of …