Special Issue "Electronic Structure, Carrier Transfer and Transport in Polymers and Biopolymers"

Dear Colleagues,

Today, many members of the scientific community are interested in charge transfer and transport in organic and biological systems such as carbon nanotubes, carbynes, porphyrins, proteins, enzymes, π-conjugated systems, nucleic acids (DNA, RNA), chromophores, to name just a few. Their electronic structure and their charge transfer and transport properties are being studied with the aim to understand their biological functions and their potential applications in nanotechnology. Transport implies the use of electrodes between which electric voltage is applied. Transfer means that the electron or hole, created, e.g., by reduction or oxidation at a specific site, moves to more favorable sites. Usually, a donor and an acceptor are connected at the ends of a system, which acts as a bridge. For example, DNA can be used as a molecular wire for charge transfer and transport. Favoring geometries and base-pair sequences, the use of non-natural bases, isomers and tautomers of the bases, among others, are being investigated. Structural fluctuations is another important factor which influences carrier movement through these systems. Charge transfer is, for example, relevant in DNA damage and repair and in discrimination between pathogenic and nonpathogenic mutations at an early stage. Charge transport can be used to probe DNA of different origin or organisms, mutations, and diseases. Charge transport in damaged DNA and under structural fluctuations has also been investigated.

In this Special Issue of Materials, "Electronic Structure, Carrier Transfer and Transport in Polymers and Biopolymers", researchers are invited to submit their recent work on this and related subjects. We hope that this issue will become a fruitful forum for all of us and other interested colleagues. We welcome full papers, communications, and reviews.

Ass. Prof. Dr. Constantinos Simserides
Guest Editor

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• charge transfer
• charge transport
• polymers
• biopolymers
• carbon nanotubes
• carbynes
• porphyrins
• proteins
• enzymes
• π-conjugated systems
• nucleic acids
• DNA
• RNA
• chromophores

1. Base-pairs resonance oscillation effects on the charge transfer in
double-helix B-DNA molecules 

Enrique Maciá

Departamento de Física de Materiales, Facultad CC. Físicas, Universidad
Complutense de Madrid, E-28040 Madrid, Spain

By introducing a three-step renormalization process the electron and
phonon dynamics of a double-stranded helical DNA molecule is expressed in
terms of an effective Hamitonian describing a diatomic linear chain, where
the renormalized transfer integrals explicitly depend on the relative
orientations of the Watson-Crick base pairs and the renormalized on-site
energies are related to the electronic parameters of consecutive codon
units along the helix axis. The existence of synchronized collective
oscillations of the base-pairs enhancing the pi-pi orbital overlapping
among different base pairs are disclosed from the study of commutator
relationships among codon-related transfer matrices. The role of these
phonon-correlated, long-range tunneling resonance effects on the DNA chain
charge transfer properties is discussed.

2. Charge transfer in open cumulenic and polyynic carbynes 


C. Simserides*, A. Morphis, K. Lambropoulos


Department of Physics, National and Kapodistrian University of Athens,
Panepistimiopolis, Zografos, GR-15784, Athens, Greece

We study carrier transfer in open cumulenic and polyynic carbynes, i.e., carbon 
atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) 
as well as Tight-Binding (TB) wire models. We examine energy spectra, density of states, 
mean over time probabilities to find the carrier at each site and coherent transfer 
rates and compare RT-TDDFT and TB results. For TB we use a model where all sites are 
equivalent, i.e., a simple wire model as well as a modified model where the initial 
and the final sites are modified. For RT-TDDFT we use the functional B3LYP (we have 
also checked CAM-B3LYP, but the results were not much affected) and the basis sets 3-21G,
6-31G*, cc-pVDZ, cc-pVTZ, cc-pVQZ, for all systems.