Molecular Dynamic Study on Thermal Conductivity of Methyl-Chemisorption Carbon Nanotubes

Abstract

The thermal conductivity at 300K of (6, 6) carbon nanotubes and chemi-adsorbed carbon nanotubes with methyl groups at random positions through covalent bonding (chemisorption) has been calculated as a function of adsorption density using molecular dynamics. The results exhibit a rapid drop in thermal conductivity with chemisorptions, even chemisorption as little as 1.0% of the nanotube carbon atoms reduces the thermal conductivity significantly. Investigate its reason, defects caused by chemisorption blocking the transmission of phonons which plays a leading role in the heat conduction of nanotubes, affecting the temperature distribution and energy transmission, leading to the thermal conductivity decline.