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Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations
Schmitteckert, Peter, Thomale, Ronny, Korytár, Richard
and Evers, Ferdinand
(2017)
Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations.
The Journal of Chemical Physics 146 (9), 092320.
Date of publication of this fulltext: 25 Jun 2021 04:28
Article
DOI to cite this document: 10.5283/epub.46118
Abstract
Molecular wires of the acene-family can be viewed as a physical realization of a two-rung ladder Hamiltonian. For acene-ladders, closed-shell ab initio calculations and elementary zone-folding arguments predict incommensurate gap oscillations as a function of the number of repetitive ring units, NR, exhibiting a period of about ten rings. Results employing open-shell calculations and a mean-field ...
Molecular wires of the acene-family can be viewed as a physical realization of a two-rung ladder Hamiltonian. For acene-ladders, closed-shell ab initio calculations and elementary zone-folding arguments predict incommensurate gap oscillations as a function of the number of repetitive ring units, NR, exhibiting a period of about ten rings. Results employing open-shell calculations and a mean-field treatment of interactions suggest anti-ferromagnetic correlations that could potentially open a large gap and wash out the gap oscillations. Within the framework of a Hubbard model with repulsive on-site interaction, U, we employ a Hartree-Fock analysis and the density matrix renormalization group to investigate the interplay of gap oscillations and interactions. We confirm the persistence of incommensurate oscillations in acene-type ladder systems for a significant fraction of parameter space spanned by U and NR.
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| Item type | Article | ||||
| Journal or Publication Title | The Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics (AIP) | ||||
|---|---|---|---|---|---|
| Open Access Type: | Due to SHERPA/RoMEO | ||||
| Volume: | 146 | ||||
| Number of Issue or Book Chapter: | 9 | ||||
| Page Range: | 092320 | ||||
| Date | 9 February 2017 | ||||
| Institutions | Physics > Institute of Theroretical Physics > Chair Ferdinand Evers | ||||
| Identification Number |
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| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Partially | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-461189 | ||||
| Item ID | 46118 |
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