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Classification of Fullerene Isomers Using Local Topological Descriptors


Reti, Tamas; Laszlo, Istvan; Bitay, Eniko; Došlić, Tomislav
Classification of Fullerene Isomers Using Local Topological Descriptors // Materials Science Forum, 659 (2010), 447-451 doi:10.4028/www.scientific.net/MSF.659.447 (podatak o recenziji nije dostupan, članak, znanstveni)


Naslov
Classification of Fullerene Isomers Using Local Topological Descriptors

Autori
Reti, Tamas ; Laszlo, Istvan ; Bitay, Eniko ; Došlić, Tomislav

Izvornik
Materials Science Forum (1662-9752) 659 (2010); 447-451

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Graph invariants; fullerene isomers; stability prediction

Sažetak
A method for the structural classification of fullerenes via graph invariants is presented. These graph invariants (called edge-parameters) represent the 9 different types of bonds existing in fullerenes between two neighbouring carbon atoms and they are also applicable to classify the fullerene isomers into equivalence classes. Discriminating performance of edge-parameters has been tested on the sets of C40 and C66 fullerene isomers. It is shown that the stability of C40 and C66 isomers can be efficiently predicted using a novel topological descriptor (Ω) defined as a function of four appropriately selected edge parameters.

Izvorni jezik
Engleski

Znanstvena područja
Matematika



POVEZANOST RADA


Projekt / tema
037-0000000-2779 - Diskretna matematika i primjene (Dragutin Svrtan, )
177-0000000-0884 - Diskretni matematički modeli u kemiji (Damir Vukičević, )

Ustanove
Građevinski fakultet, Zagreb

Autor s matičnim brojem:
Tomislav Došlić, (123192)

Citati