Atomistic Study of Carbon Nanotubes: Effect of Cut-Off Distance

Carbon nanotubes (CNTs) superiority have been proved by many experiments and studies. Molecular Dynamics was vastly used by many researchers to analyze properties of CNTs in atomistic scale with various interaction potentials (Force fields). Most of the carbon based interaction potentials were parameterized with cut-off function used to truncate potential energy between certain inner and outer cut-off interatomic distance. These values are having major effects on the mechanical properties. Improper cut-off values may leads to under or over coordination in interaction between two atoms which will exhibits the non-physical behaviours in properties. Most of the researchers have attempted to change outer cut-off value to avoid the non-physical behavior arises during uniaxial tensile studies, those approaches were end up with under coordination between atoms. This paper mainly deals about effect of cut-off distance used in Molecular Dynamics study for analyzing the mechanical properties of CNTs based on AIREBO potential.