Pregled bibliografske jedinice broj: 537261
Classification of Fullerene Isomers Using Local Topological Descriptors
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)
CROSBI ID: 537261 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Classification of Fullerene Isomers Using Local Topological Descriptors
Autori
Reti, Tamas ; Laszlo, Istvan ; Bitay, Eniko ; Došlić, Tomislav
Izvornik
Materials science forum (0255-5476) 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
Projekti:
037-0000000-2779 - Diskretna matematika i primjene (Svrtan, Dragutin, MZOS ) ( CroRIS)
177-0000000-0884 - Diskretni matematički modeli u kemiji (Vukičević, Damir, MZOS ) ( CroRIS)
Ustanove:
Građevinski fakultet, Zagreb
Profili:
Tomislav Došlić
(autor)
