Buckling of functionalized single-walled nanotubes under axial compression

Buckling characteristics of functionalized single-walled carbon nanotubes under axial compression are investigated by molecular mechanics simulation. The influences of the content, the distribution density and the location of the sp3-hybridized carbon atoms as well as the chirality on the critical buckling strains of functionalized single-walled carbon nanotubes are carefully studied. The results indicate that the chirality and the distribution density have dominant effect on the critical buckling strains. The critical buckling strains of present armchair (5, 5) and zigzag (10, 0) carbon nanotube are degraded by about 43% and 70%, respectively, due to the dense distribution of the sp3-hybridized carbon atoms. The reduction amplitude of the critical strain increases with increasing the tubule radius of an armchair or zigzag single-wall carbon nanotube. The dramatic reduction of the critical strain could cause a great loss of reinforcing role of carbon nanotubes in composites.