Schmitteckert, Peter and Thomale, Ronny and Korytar, Richard and Evers, Ferdinand (2017) Incommensurate quantum-size oscillations in acene-based molecular wires-Effects of quantum fluctuations. JOURNAL OF CHEMICAL PHYSICS, 146 (9): 092320. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)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, N-R, 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. (C) 2017 Author(s).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RENORMALIZATION-GROUPS; EXCITED-STATES; ANTIFERROMAGNETISM; POLYACENE; JUNCTIONS; NONACENE; SYSTEMS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Dec 2018 13:00 |
| Last Modified: | 25 Feb 2019 14:34 |
| URI: | https://pred.uni-regensburg.de/id/eprint/232 |
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