Effect of functional groups on the radial collapse and elasticity of carbon nanotubes under hydrostatic pressure

摘要

The effect of functional groups on the radial collapse and elasticity of a single-walled carbon nanotube (SWNT) under hydrostatic pressure was investigated using molecular dynamics and molecular mechanics simulations. It is found that the radial collapse and elasticity of the chemically modified SWNTs strongly depend on the polarity of the functional groups and the degree of functionalization. The results show that the fluorine modified SWNT (F-SWNT), on which 2.5-5.0% of the atoms are attached to -F groups, can sustain the original elasticity of the intrinsic SWNT, and the pressure needed to collapse the F-SWNT increases by 11.3-21.8%. Functional groups such as hydroxyl groups, amino groups and carboxylic groups can increase the pressure needed to collapse the modified SWNTs, but decrease their radial elasticity. Therefore, the F-SWNTs, due to the higher collapse pressure, are ideal fillers for nanocomposites for high load mechanical support.