Naslov
Energetics and topology of Polyhex NanoTubes

Autori
Diudea, Mircea V. ; Balaban, Silviu T. ; Primorac, Miljenko ; Graovac, Ante

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts MATH/CHEM/COMP 2002 / Graovac, Ante; Pokrić, Biserka; Smrečki, Vilko - Zagreb : Institut Ruđer Bošković, 2002

Skup
MATH/CHEM/COMP 2002 - The 17th Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences

Mjesto i datum
Dubrovnik, Hrvatska, 24.06.2002. - 29.06.2002

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA