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Schmitteckert, Peter ; Thomale, Ronny ; Korytár, Richard ; Evers, Ferdinand

Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations

Schmitteckert, Peter, Thomale, Ronny, Korytár, Richard und Evers, Ferdinand (2017) Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations. The Journal of Chemical Physics 146 (9), 092320.

Veröffentlichungsdatum dieses Volltextes: 25 Jun 2021 04:28
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.46118


Zusammenfassung

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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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftThe Journal of Chemical Physics
Verlag:American Institute of Physics (AIP)
Band:146
Nummer des Zeitschriftenheftes oder des Kapitels:9
Seitenbereich:092320
Datum9 Februar 2017
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1063/1.4975319DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-461189
Dokumenten-ID46118

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