Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002
Energetics and topology of Polyhex NanoTubes
Mircea V. Diudea1, Silviu T. Balaban2, Miljenko Primorac3, and
1Faculty of Chemistry and Chemical Engineering, Babes‑Bolyai University, RO-3400 Cluj, Romania
2 Forschungszentrum Karlsruhe, Institut fuer Nanotechnologie, Karlsruhe, Germany
3Faculty of Forestry, University of Zagreb, Svetosimunska 25, HR-10000 Zagreb, Croatia
4Ruđer Bošković Institute, POB 180, HR-10002 Zagreb, Croatia
5Faculty of Natural Sciences, Mathematics and Education, University of Split, Nikole Tesle 12, HR-21000 Split, Croatia
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.1-5 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.
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