Molecular dynamics simulations of the torsional instability of carbon nanotubes filled with hydrogen or silicon atoms

Torsional buckling of single-walled carbon nanotubes filled with hydrogen or silicon atoms via molecular dynamics is reported. The formation of a concentric layered atomic cluster in the tubes with the half filled atoms is observed at a lower torsional angle. However, a spill-over phenomenon accompanied by torsional buckling is found at a higher torsional angle that reveals the effect that being fully filled with hydrogen and silicon atoms has on the stability of carbon nanotubes. The higher critical torsional angle of carbon nanotubes fully filled with foreign atoms is attributed to the extra energy necessary to break the atomic chain structure. (C) 2008 American Institute of Physics.