Enikö Bitay

22833646100

Publications - 3

Classification of fullerene isomers using local topological descriptors

Enikö Bitay István László Tomislav Došlić T. Reti

Publication Name: Materials Science Forum

Publication Date: 2010-01-01

Volume: 659

Issue: Unknown

Page Range: 447-451

Description:

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. © (2010) Trans Tech Publications.

Open Access: Yes

DOI: 10.4028/www.scientific.net/MSF.659.447

On the classification of 3D periodic polyhedral cellular systems

Enikö Bitay J. Tamás Reti

Publication Name: Materials Science Forum

Publication Date: 2008-01-01

Volume: 589

Issue: Unknown

Page Range: 341-348

Description:

In several fields of materials science space-filling polyhedral systems are generally used for modeling and characterizing the microstructure of polycrystalline and cellular materials. In this paper a simple quantitative method designated to classify 3D triply periodic, space-filling, cellular systems is outlined. The concept of the proposed method is based on the known analogy between the combinatorial structure of 3D space-filling polyhedral systems and of 4D polytopes. For classification purposes various topological shape indices are defined and tested. It is demonstrated that using two appropriately selected shape factors (asymmetry and compactness coefficients) a global combinatorial classification of cellular systems can be performed.

Open Access: Yes

DOI: 10.4028/www.scientific.net/msf.589.341

Prediction of fullerene stability using topological descriptors

Enikö Bitay T. Reti

Publication Name: Materials Science Forum

Publication Date: 2007-01-01

Volume: 537-538

Issue: Unknown

Page Range: 439-448

Description:

In recent years, several attempts have been made to characterize the geometric structure of fullerenes by means of topological shape factors in order to predict their physical properties and stability. In this paper, we present a simple method to estimate the stability of fullerenes on the basis of quantitative topological criteria. This approach is based on the concept of the generalized combinatorial curvatures defined on the set of simple graphs embedded on a closed surface without boundary (sphere, torus, projective plane, Klein bottle). It is shown that starting with the computed generalized combinatorial curvatures several novel topological indices can be generated. From computations performed on a set of C40 and C60 fullerenes, we concluded that the four topological shape factors tested (Λ(-1), Ω(-1), Λ(1) and Ω(1)) could be successfully used to preselect the most stable fullerene isomers.

Open Access: Yes

DOI: 10.4028/0-87849-426-x.439