Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated...

The mechanical properties of oxygen-functionalized single-walled carbon nanotubes (CNTs) are studied herein by molecular dynamics (MD) simulations. An analysis of the random distribution of oxygen atoms on CNTs of various functionalization percentages is presented in this study. The influences of the nanotube length, diameter, and the percentage of functionalization on longitudinal Young's modulus, failure stress, strain, and toughness are investigated. The results show that for both zigzag and armchair chiralities, Young's modulus decreases by increasing the nanotube diameter and length-to-diameter ratio. Also, the values of all studied properties including Young's modulus, stress, strain, and toughness are reduced by increasing the functionalization percentage until the nanotube reaches failure. Moreover, the reason for the alteration of the mechanical properties of nanotubes and the behavior of the stress-strain diagram are discussed.