Abstract: MATH/CHEM/COMP 2002, Dubrovnik,
June 2429, 2002


Energetics and
topology of Polyhex NanoTubes
Mircea V. Diudea^{1}, Silviu T. Balaban^{2}, Miljenko Primorac^{3}, and Ante Graovac^{4,5} ^{1}Faculty of Chemistry and Chemical
Engineering, Babes‑Bolyai University, RO3400 Cluj, Romania ^{2 }Forschungszentrum Karlsruhe, Institut fuer
Nanotechnologie, Karlsruhe, Germany ^{3}Faculty of Forestry, University
of Zagreb, Svetosimunska 25, HR10000 Zagreb, Croatia ^{ } ^{4}Ruđer Bošković
Institute, POB 180, HR10002 Zagreb, Croatia ^{5}Faculty of Natural Sciences, Mathematics and
Education, University of Split, Nikole Tesle 12, HR21000 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.^{15}
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) nonchiral 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.
^{1} M. V. Diudea, A. Graovac, Generation and GraphTheoretical
Properties of C_{4}Tori. Commun.
Math. Comput. Chem. (MATCH) 44
(2001) 93102. ^{2} M. V. Diudea, I. SilaghiDumitrescu, B. Parv, Toranes versus
Torenes. Commun. Math. Comput. Chem.
(MATCH) 44 (2001) 117133. ^{3} M. V.
Diudea, P. E. John, Covering Polyhedral Tori. Commun. Math. Comput. Chem. (MATCH) 44 (2001) 103116. ^{4} M. V. Diudea, E. C. Kirby, The
Energetic Stability of Tori and Singlewall Tubes. Fullerene Sci. Technol. 9 (2001) 445465. 5. M. V. Diudea, Toroidal
Graphenes from 4Valent Tori. Bull.
Chem. Soc. Japan, 75 (2002) 587592. 