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

Ante Graovac4,5

 

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.

 
 

 
                      TUVH2C6 20,100                                 TUVH12C6 20,100

 

 

 

 

 

 

1 M. V. Diudea, A. Graovac, Generation and Graph-Theoretical Properties of C4-Tori. Commun. Math. Comput. Chem. (MATCH) 44 (2001) 93-102.

2 M. V. Diudea, I. Silaghi-Dumitrescu, B. Parv, Toranes versus Torenes. Commun. Math. Comput. Chem. (MATCH) 44 (2001) 117-133.

3 M. V. Diudea, P. E. John, Covering Polyhedral Tori. Commun. Math. Comput. Chem. (MATCH) 44 (2001) 103-116.

4 M. V. Diudea, E. C.  Kirby, The Energetic Stability of Tori and Single-wall Tubes. Fullerene Sci. Technol. 9 (2001)  445-465.

5. M. V. Diudea, Toroidal Graphenes from 4-Valent Tori. Bull. Chem. Soc. Japan, 75 (2002) 587-592.