Influence of Chemisorption on the Thermal Conductivity of Single-Wall Carbon Nanotubes

The thermal conductivity at 300 K of (10,10) carbon nanotubes that have been functionalized by chemical attachment of phenyl rings through covalent bonding (chemisorption) at random positions has been calculated as a function of adsorption density using classical trajectories. The system exhibits a rapid drop in thermal conductivity with chemisorption, where chemisorption to as little as 1.0% of the nanotube carbon atoms reduces the thermal conductivity by over a factor of 3. The simulation results indicate that the effect is due to a reduction in phonon scattering length rather than changes in the vibrational frequencies of the carbon atoms in the nanotube.