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Energetics and topology of Polyhex NanoTubes

Single wall nanotubes are generated by modifying a cylindrical square tiled lattice, in a manner similar to that used previously by us in generating polyhex tori. This way of building enables the orientation of their bonds, resulting a large variety of tubes: crenellated (i.e., armchair, or anthracenoid), zigzag (or phenanthrenoid) non-chiral objects as well as variously twisted (i.e., chiral) tubes. Their energetic stability was evaluated by MM+ calculation. Twisting appears to relax the total energy/atom, which, in large diameter tubes, approaches that in the graphite sheet. Spectral analysis envisages a pallet of shells ranging from the closed to open and metallic ones. This behavior is rationalized in terms of the pattern square net dimensions. Topological characterization includes the Wiener index (i.e., the sum of all distances in a graph ) and the spiral code.

polyhex carbon nanotubes; stability; topology; Wiener index; spiral code

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