| Veröffentlichte Version Download ( PDF | 714kB) |
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.
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Chemical Physics | ||||
| Verlag: | American Institute of Physics (AIP) | ||||
|---|---|---|---|---|---|
| Band: | 146 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 9 | ||||
| Seitenbereich: | 092320 | ||||
| Datum | 9 Februar 2017 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers | ||||
| Identifikationsnummer |
| ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Zum Teil | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-461189 | ||||
| Dokumenten-ID | 46118 |
Downloadstatistik
Downloadstatistik