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https://www.um.edu.mt/library/oar/handle/123456789/108049| Title: | A spectral view of fullerenes |
| Authors: | Sciriha, Irene Fowler, Patrick W. |
| Keywords: | Fullerenes -- Properties Molecular orbitals -- Mathematical models Polyhedra -- Models Schrödinger equation -- Numerical solutions Mathematics -- Charts, diagrams, etc. |
| Issue Date: | 2004 |
| Publisher: | Bulgarian Academy of Sciences. Institute of Mathematics and Informatics |
| Citation: | Sciriha, I., & Fowler, P. W. (2004). A spectral view of fullerenes. Mathematica Balkanica, 18, 183-192. |
| Abstract: | Fullerenes, a third family of allotropes of carbon ( C), exist as large stable clusters of C atoms. The eigenvalues of the adjacency matrix A of a graph, with the same structure as a fullerene, estimate the energies of the 1r-electrons in these unsaturated systems and the eigenvectors of A model the 1r-molecular orbitals. The eigenvalue zero of A indicates the presence of NBOs with no net stabilization or destabilization. Zero energy levels are rare in fullerenes. We study the substructures in fullerenes and other trivalent polyhedra that determine the presence of the eigenvalue zero. Together with the symmetry group of the graph, they shed new light on singular graphs and on singular polyhedra in particular. |
| URI: | https://www.um.edu.mt/library/oar/handle/123456789/108049 |
| ISSN: | 02053217 |
| Appears in Collections: | Scholarly Works - FacSciMat |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| A spectral view of fullerenes 2004.pdf | 482.82 kB | Adobe PDF | View/Open |
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