Pregled bibliografske jedinice broj: 483495
Computer enumeration of space fullerenes
Computer enumeration of space fullerenes // The 2nd conference and workshop on mathematical chemistry
Kāshān, Iran, 2009. (plenarno, međunarodna recenzija, pp prezentacija, znanstveni)
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Naslov
Computer enumeration of space fullerenes
Autori
Deza, Michel ; Dutour Sikirić, Mathieu ; Delgado- Friedrichs, Olaf
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, pp prezentacija, znanstveni
Izvornik
The 2nd conference and workshop on mathematical chemistry
/ - , 2009
Skup
The 2nd conference and workshop on mathematical chemistry
Mjesto i datum
Kāshān, Iran, 14.04.2009. - 16.04.2009
Vrsta sudjelovanja
Plenarno
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
Delaney symbol; crystallography; enumeration; fullerene
Sažetak
A fullerene is a 3-valent plane graphs whose faces are pentagons and hexagons. A fullerene is said to be IHR if its hexagons are adjacent, i.e. are adjacent only to pentagons. A space fullerene is a 4-valent tiling of the space by IHR fullerenes. Space fullerenes are interesting in crystallography and in Discrete geometry. There are exactly 4 IHR fullerenes of symmetry Ih, D6d, Td and D3h. We enumerates the space fullerenes with a small fundamental domain under their translation groups. The technique is decomposed into two steps: The use of Delaney symbols, i.e. flag systems, as the basic model for storing combinatorial informations and the use of the softwares 3dt and Systre by Olaf Delgado for transforming combinatorial description into topological and metric ones. The design of programs for enumerating space fullerenes, using all the tricks in the books of combinatorial enumeration in order to achive the highest speed possible.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
