MOLECULAR DYNAMICS CALCULATION OF HYDROGEN CHEMISORPTION ON THE SURFACE OF SINGLE-WALLED CARBON NANOTUBES

Abstract

Three types of single-walled carbon nanotubes (5,5), (9,5), (9,9) were simulated with the aid of the molecular dynamics method to investigate the hydrogen adsorption process using the AIREBO potential. The obtained data allowed one to show the relation between nanotube chirality parameters and maximum hydrogen uptake. It was also found that surface charge of chiral CNT's could not be compensated for the same amount of time that leads to fully neutral surface of armchair type CNT's.