{\it First principles} study of Crystalline Bundles of Single-Walled Boron Nanotubes

ORAL

Abstract

{\it First principles} calculations based on density functional theory are performed to study the structural and electronic properties of the crystalline bundles of (n,0) zigzag-type single-walled boron nanotubes (SWBNT). The results predict a substantial modification in the properties of SWBNT bundles relative to those of the isolated nanotubes. The predicted modification can be attributed to a significant interplay between intra- and inter-tubular bonds in determining the stability of SWBNT bundles, analogous to the role played by intra- and inter-icosahedral bonds in the boron crystalline solids. The result shows the SWBNTs exhibit polymorphism, which is likely to be the cause of the difficulty in growing SWBNTs experimentally.

*This work was partially supported by DARPA through ARL Contract No.DAAD17-03-C-0115.

Authors

  • Kah Chun Lau

    • Department of Physics, Michigan Technological University, Houghton, MI
  • Roberto Orlando

    • Department of Physics, Michigan Technological University, Houghton, MI
  • Ravindra Pandey

    • Michigan Tech University
    • Michigan Technological University
    • Department of Physics and Multi-Scale Technology Institute, Michigan Technological University, Houghton, MI 49931
    • Department of Physics, Michigan Technological University, Houghton, MI