Hydrogen-induced unzipping of single-walled carbon nanotubes

Gang Lu, Henry Scudder, Nicholas Kioussis
2003 Physical Review B (Condensed Matter)  
The chemisorption of atomic hydrogen on the single-walled armchair and zigzag carbon nanotubes is studied with ab initio calculations. The binding energy of H adsorption at the exterior of the nanotubes is much greater than that at the interior. We predict that two rows of H atoms chemisorbed on selective sites exterior to the smaller armchair nanotubes can break the nearest-neighbor CuC bonds of the nanotubes through the concerted formation of CuH bonds, leading to the unzipping of the
more » ... ping of the nanotube wall. On the other hand, the larger armchair and zigzag nanotubes are stable against unzipping. We provide insights into the underlying electronic mechanism for the H-induced unzipping, lending strong support to the recent experimental observations for the coalescence of single-walled nanotubes in the presence of atomic hydrogen. Interestingly, H atoms chemisorbed inside the nanotubes do not break the CuC bonds.
doi:10.1103/physrevb.68.205416 fatcat:p5tsgj4ecrguleyoziqnvcp3ye