Novel Polygonized Single-Wall Carbon Nanotube Bundles

Physical Review Letters 86, 3056 - 3059 (2001)

Novel Polygonized Single-Wall Carbon Nanotube Bundles

M.J. López, A. Rubio, J.A. Alonso, L.C. Qin, S. Iijima

We have synthesized novel crystalline ropes of “polygonized” single-wall carbon nanotubes (SWCNTs). The tubes exhibit rounded-hexagonal cross sections in contrast to the earlier observations of nearly circular tubes. To investigate the structural characteristics of the lattice of SWCNTs we have performed extensive molecular-dynamics simulations. We find several metastable structures of the lattice characterized by different tube cross sections, hexagonal, rounded-hexagonal, and circular, and increasing cell volume. The competition between different tube shapes as a function of tube diameter is analyzed and compared to experiments.

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http://dx.doi.org/10.1103/PhysRevLett.86.3056

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