Thermal conductivity of carbon nanotubes with point defects

W. Li1, Y. Feng1 and X. Zhang1

1University of Science and Technology Beijing, P.R. China

Keywords: defect; equilibrium molecular dynamics
property: thermal conductivity
material: carbon nanotube

Carbon nanotube is a very strong candidate of high efficient heat conduction material. However, the structure of carbon nanotube is not always perfect. In fact, defects such as pentagons, heptagons, vacancies, dopant or adsorption are easily found in carbon nanotubes [1]. These defects can strongly affect the heat conduction in carbon nanotubes. Based on equilibrium molecular dynamics (EMD) simulation method using reactive empirical bond order (REBO) potential [2], the thermal conductivity of carbon nanotubes with Stone-Wales defects, vacancies, dopant and adsorption is investigated. Nonequilibrium molecular dynamics (NEMD) simulations are also carried out as comparison. As most research groups concluded [3-5], we found that the defects had the negative effect on the heat conduction in the carbon nanotubes. The defects act as additional phonon scattering centers, which leads to a higher resistance to heat flow across the defect and a reduction in the thermal conductivity of the tube.

  1. J.C.Charlier, Acc. Chem. Res. 35, 1063 (2002)

  2. D. W. Brenner, Phys. Stat. Sol. (b) 217, 23 (2000)

  3. Jianwei Che, Tahir Cagın, William A Goddard III, Nanotechnology.11. 65 (2000)

  4. Zhang G, Li B, Chem Phys. 123(11),114714 (2005)

  5. Kedong Bi, Physics Letters. A 350,150 (2006)

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