Bond lengths and bond angles of armchair single-walled carbon nanotubes through molecular dynamics and potential energy curve approaches

In the present work, the structural parameters of several armchair single-walled carbon nanotubes (SWCNTs) were determined using molecular dynamics (MD) simulation. It was found that the bond lengths and bond angles have unequal values. Furthermore, these findings were demonstrated by constructing bond length potential energy (BLPE) and bond angle potential energy (BAPE) curves. A mathematical model was constructed for BLPE and BAPE curves. A good agreement was observed between the results obtained from MD simulations and those obtained from BLPE and BAPE curves. (C) 2010 Elsevier B.V. All rights reserved.