Thermal conductivity of functionalized single-wall carbon nanotubes

摘要

The thermal conductivity at 300 K of (10, 0) single-wall carbon nanotubes (SWNTs) that have been functionalized by chemical attachment of hydrogen atoms is studied by a nonequilibrium molecular dynamics (MD) method with Brenner II potential. The system exhibits a drop in thermal conductivity with functionalization. When 5 percent of nanotube carbon atoms are hydrogenated, the thermal conductivity is reduced by about a factor of 1.5. To clarify this effect the phonon spectra of the nanotubes are investigated.