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

URN to cite this document:: urn:nbn:de:bvb:355-epub-461189
DOI to cite this document:: 10.5283/epub.46118

Schmitteckert, Peter ; Thomale, Ronny ; Korytár, Richard

; Evers, Ferdinand

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Date of publication of this fulltext: 25 Jun 2021 04:28

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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 ...