Quasi-periodic and fractal polymers: Energy structure and carrier transfer

Abstract

We study the energy structure and the coherent transfer of an extra electron or hole along aperiodic polymers made of $N$ monomers, with fixed boundaries, using B-DNA as our prototype system. We use a Tight-Binding wire model, where a site is a monomer (e.g., in DNA, a base pair). We consider quasi-periodic (Fibonacci, Thue-Morse, Double-Period, Rudin-Shapiro) and fractal (Cantor Set, Asymmetric Cantor Set) polymers made of the same monomer (I polymers) or made of different monomers (D polymers). For all types of such polymers, we calculate the HOMO and LUMO eigenspectrum, the HOMO-LUMO gap and the density of states. We examine the mean over time probability to find the carrier at each monomer, the frequency content of carrier transfer (Fourier spectra, weighted mean frequency of each monomer, total weighted mean frequency of the polymer), and the pure mean transfer rate $k$. Our results reveal that there is a correspondence between the degree of structural complexity and the transfer properties. I polymers are more favorable for charge transfer than D polymers. We compare $k(N)$ of quasi-periodic and fractal sequences with that of periodic sequences (including homopolymers) as well as with randomly shuffled sequences. Finally, we discuss aspects of experimental results on charge transfer rates in DNA with respect to our coherent pure mean transfer rates.

arXiv comment19 pages, 13 figures. arXiv admin note: text overlap with arXiv:1808.05614

References in corpus (21)

• Backbone-induced semiconducting behavior in short DNA wires
• Electronic Transport in DNA
• Long range correlations in DNA : scaling properties and charge transfer efficiency
• Tight-binding parameters for charge transfer along DNA
• Electrons in Dry DNA from Density Functional Calculations
• Charge transfer via a two-strand superexchange bridge in DNA
• Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach
• Point Mutations Effects on Charge Transport Properties of the Tumor-Suppressor Gene p53
• Localization of Electronic States in Chain Model Based on Real DNA Sequence
• Charge transfer along DNA dimers, trimers and polymers
• A systematic study of electron or hole transfer along DNA dimers, trimers and polymers
• Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model
• Effect of base-pair inhomogeneities on charge transport along DNA mediated by twist and radial polarons
• Robust signatures in the current-voltage characteristics of DNA molecules oriented between two graphene nanoribbon electrodes
• Unbiased charge oscillations in DNA monomer-polymers and dimer-polymers
• Periodic, quasi-periodic, fractal, Kolakoski and random binary polymers: Energy structure and carrier transport
• Electron Dynamics in a DNA Molecule
• RT-TDDFT study of hole oscillations in B-DNA monomers and dimers
• Periodic polymers with increasing repetition unit: Energy structure and carrier transfer
• Electronic Specific Heat of DNA: Effects of backbones and disorder
• Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers

Cited by in corpus (2)

• Superconducting order parameter in aperiodic binary systems
• Influence of transition mutations and disorder on charge localization and transfer along B-DNA sequences