Birkinshaw, A., Fowler, P.W. orcid.org/0000-0003-2106-1104, Goedgebeur, J. et al. (1 more author) (2025) On graphs isomorphic with their conduction graph. Match Communications in Mathematical and in Computer Chemistry, 93 (2). pp. 379-413. ISSN 0340-6253
Abstract
Conduction graphs are defined here in order to elucidate at a glance the often complicated conduction behaviour of molecular graphs as ballistic molecular conductors. The graph GC describes all possible conducting devices associated with a given base graph G within the context of the Source-and-Sink-Potential model of ballistic conduction. The graphs GC and G have the same vertex set, and each edge xy in GC represents a conducting device with graph G and connections x and y that conducts at the Fermi level. If GC is isomorphic with the simple graph G (in which case we call G conduction-isomorphic), then G has nullity η(G) = 0 and is an ipso omni-insulator. Motivated by this, examples are provided of ipso omni-insulators of odd order, thereby answering a recent question. For η(G) = 0, GC is obtained by ‘booleanising’ the inverse adjacency matrix A−1(G), to form A(GC), i.e. by replacing all nonzero entries (A(G)−1)xy in the inverse by 1 + δxy where δxy is the Kronecker delta function. Constructions of conduction-isomorphic graphs are given for the cases of G with minimum degree equal to two or any odd integer. Moreover, it is shown that given any connected non-bipartite conduction-isomorphic graph G, a larger conduction-isomorphic graph G′ with twice as many vertices and edges can be constructed. It is also shown that there are no 3-regular conduction-isomorphic graphs. A census of small (order ≤ 11) connected conduction-isomorphic graphs and small (order ≤ 22) connected conduction-isomorphic graphs with maximum degree at most three is given. For η(G) = 1, it is shown that GC is connected if and only if G is a nut graph (a singular graph of nullity one that has a full kernel vector).
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2024 match.. Reproduced with permission from the copyright holder. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 08 Oct 2024 11:36 |
Last Modified: | 08 Oct 2024 13:40 |
Status: | Published |
Publisher: | University Library in Kragujevac |
Refereed: | Yes |
Identification Number: | 10.46793/match.93-2.379b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:217973 |