Classification of Fullerene Isomers Using Local Topological Descriptors (CROSBI ID 176021)
Prilog u časopisu | izvorni znanstveni rad
Podaci o odgovornosti
Reti, Tamas ; Laszlo, Istvan ; Bitay, Eniko ; Došlić, Tomislav
engleski
Classification of Fullerene Isomers Using Local Topological Descriptors
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.
graph invariants; fullerene isomers; stability prediction
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
659
2010.
447-451
objavljeno
0255-5476
1662-9752
10.4028/www.scientific.net/MSF.659.447