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Thermal Conductivity of Carbon Nanotubes

Jianwei Che*, Tahir Cagin, and William A. Goddard III

California Institute of Technology, Materials and Process Simulation Center, and Division of Chemistry and Chemical Engineering
Pasadena, CA 91125 USA

This is an abstract for a presentation given at the
Seventh Foresight Conference on Molecular Nanotechnology.
The full article is available at
http://www.foresight.org/Conferences/MNT7/Papers/Che/index.html.

 

Electronic structure and transport properties of carbon nanotubes are of particular interest due to their potential use as components in nano electronics applications [1-5].

Emerging need for decrease in device size, the use of molecular level theories in device design and modeling becomes more and more important. One particular issue needs to be addressed in nanoelectronics device modeling is the thermal transport properties of the components. Hence, the study of the thermal conductivity of nanotubes and its dependence on structure, defects, and strain is of critical importance. The anisotropic character of the thermal conductivity of the graphite crystal is naturally reflected in the carbon nanotubes. For the large diameter carbon nanotubes, it resembles to the behavior of planar graphite sheet. However, when the tube diameter decreases, the change from 2 dimensional planar structure to a quasi 1-dimensional tube plays a crucial role in the thermal conductivity. At the same time, the smaller diameter nanotubes have large strains due to increased curvature in contrast to the large diameter nanotubes. This particular strain effect can also explain the differences in thermal conductivity of small diamter nanotube and planar graphite.

We employed a newly modified empirical potential to carry out the calculation of the thermal transport properties for carbon nanotubes [6]. The effects of the structural defects, the tube size, the tube chirality, and chemical impurities on these quasi 1-dimensional systems are also studied. As a comparison, we also present how the impurities and defects affect the thermal properties in 3 dimensional crystal structures.

References
  1. Chico L, Crespi VH, Benedict LX, et. al. "Pure carbon nanoscale devices: Nanotube heterojunctions" Phys. Rev. Lett. 76, 971 (1996)
  2. Tans SJ, Verschueren ARM, Dekker C. "Room-temperature transistor based on a single carbon nanotube,"
  3. Langer L, Bayot V, Grivei E, et al. "Quantum transport in a multiwalled carbon nanotube," Phys. Rev. Lett. 76, 479 (1996)
  4. Ebbesen TW, Lezec HJ, Hiura H, et al. "Electrical conductivity of individual carbon nanotubes," Nature 382, 54 (1996).
  5. Pichler T, Knupfer M, Golden MS, et al. "Localized and delocalized electronic states in single-wall carbon nanotubes," Phys. Rev. Lett. 80, 4729 (1998)
  6. Che J, Cagin T, and Goddard, III, WA "Extension of Bond Order Dependent Potentials to include Long Range Interactions," Theo. Chem. Acct. (in press).

*Corresponding Address:
Jianwei Che
California Institute of Technology, Materials and Process Simulation Center
Pasadena, CA 91125 USA
Phone: 626 395 2723; Fax: 626 585 0918
E-mail: jiche@wag.caltech.edu; Web: http://www.wag.caltech.edu/home/jiche/



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