Quasi-Periodic and Fractal Polymers: Energy Structure and Carrier Transfer
AbstractWe 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 highest occupied molecular orbital (HOMO) eigenspectrum and the lowest unoccupied molecular orbital (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
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Mantela, M.; Lambropoulos, K.; Theodorakou, M.; Simserides, C. Quasi-Periodic and Fractal Polymers: Energy Structure and Carrier Transfer. Materials 2019, 12, 2177.
Mantela M, Lambropoulos K, Theodorakou M, Simserides C. Quasi-Periodic and Fractal Polymers: Energy Structure and Carrier Transfer. Materials. 2019; 12(13):2177.Chicago/Turabian Style
Mantela, Marilena; Lambropoulos, Konstantinos; Theodorakou, Marina; Simserides, Constantinos. 2019. "Quasi-Periodic and Fractal Polymers: Energy Structure and Carrier Transfer." Materials 12, no. 13: 2177.
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