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

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, $N_{\text{R}}$, 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 $N_{\text{R}}$.

arXiv comment10 pages, 9 figures

References in corpus (13)

• Electronic States of Graphene Nanoribbons
• Granular Electronic Systems
• The radical character of the acenes: A density matrix renormalization group study
• Spectroscopy of discrete energy levels in ultrasmall metallic grains
• Highly conductive molecular junctions based on direct binding of benzene to platinum electrodes
• Conductance saturation in a series of highly transmitting molecular junctions
• Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms
• Donor and acceptor levels of organic photovoltaic compounds from first principles
• Probing the geometry of the Laughlin state
• Comparison of the density-matrix renormalization group method applied to fractional quantum Hall systems in different geometries
• Quasiholes of 1/3 and 7/3 quantum Hall states: size estimates via exact diagonalization and density-matrix renormalization group
• Quantum Size Effects in the Atomistic Structure of Armchair-Nanoribbons
• Correlations and Renormalization of the Electron-Phonon Coupling in the Honeycomb Hubbard Ladder and Superconductivity in Polyacene

Cited by in corpus (4)

• Advances and challenges in single-molecule electron transport
• Braiding of edge states in narrow zigzag graphene nanoribbons: effect of the third neighbors hopping
• Löwdin's symmetry dilemma within Green functions theory for the one-dimensional Hubbard model
• Density matrix renormalization group for a highly degenerate quantum system: Sliding environment block approach