Hidden duality and accidental degeneracy in cycloacene and Möbius cycloacene

DOI10.1063/5.0031586zbMATH Open1466.92283arXiv2008.02304OpenAlexW3165796702MaRDI QIDQ4991007FDOQ4991007

Thomas Stegmann, Emerson Sadurní, T. H. Seligman, F. Leyvraz, Douglas J. Klein

Publication date: 2 June 2021

Published in: Journal of Mathematical Physics (Search for Journal in Brave)

Abstract: The accidental degeneracy appearing in cycloacenes as triplets and quadruplets is explained with the concept of segmentation, introduced here with the aim of describing the effective disconnection of $pi$ orbitals on these organic compounds. For periodic systems with time reversal symmetry, the emergent nodal domains are shown to divide the atomic chains into simpler carbon structures analog to benzene rings, diallyl chains, anthracene (triacene) chains and tetramethyl-naphtalene skeletal forms. The common electronic levels of these segments are identified as members of degenerate multiplets of the global system. The peculiar degeneracy of M"obius cycloacene is also explained by segmentation. In the last part, it is shown that the multiplicity of energies for cycloacene can be foreseen by studying the continuous limit of the tight-binding model; the degeneracy conditions are put in terms of Chebyshev polynomials. The results obtained in this work have important consequences on the physics of electronic transport in organic wires, together with their artificial realizations.

Full work available at URL: https://arxiv.org/abs/2008.02304

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Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Möbius geometries (51B10)

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Cited In (2)

• Eigen-persistence in graphs
• Interpolation of shared \(\pi \)-bonds in cyclofusene

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