Effective models for charge transport in DNA nanowires

The rapid progress in the field of molecular electronics has led to an increasing interest on DNA oligomers as possible components of electronic circuits at the nanoscale. For this, however, an understanding of charge transfer and transport mechanisms in this molecule is required. Experiments show that a large number of factors may influence the electronic properties of DNA. Though full first principle approaches are the ideal tool for a theoretical characterization of the structural and electronic properties of DNA, the structural complexity of this molecule make these methods of limited use. Consequently, model Hamiltonian approaches, which filter out single factors influencing charge propagation in the double helix are highly valuable. In this chapter, we give a review of different DNA models which are thought to capture the influence of some of these factors. We will specifically focus on static and dynamic disorder.Comment: to appear in "NanoBioTechnology: BioInspired device and materials of the future". Edited by O. Shoseyov and I. Levy. Humana Press (2006

Charge transport in a nonlinear, three--dimensional DNA model with disorder

We study the transport of charge due to polarons in a model of DNA which takes in account its 3D structure and the coupling of the electron wave function with the H--bond distortions and the twist motions of the base pairs. Perturbations of the ground states lead to moving polarons which travel long distances. The influence of parametric and structural disorder, due to the impact of the ambient, is considered, showing that the moving polarons survive to a certain degree of disorder. Comparison of the linear and tail analysis and the numerical results makes possible to obtain further information on the moving polaron properties.Comment: 9 pages, 2 figures. Proceedings of the conference on "Localization and energy transfer in nonlinear systems", June 17-21, 2002, San Lorenzo de El Escorial, Madrid, Spain. To be publishe

Nonlinear charge transport mechanism in periodic and disordered DNA

We study a model for polaron-like charge transport mechanism along DNA molecules with emphasis on the impact of parametrical and structural disorder. Our model Hamiltonian takes into account the coupling of the charge carrier to two different kind of modes representing fluctuating twist motions of the base pairs and H-bond distortions within the double helix structure of $\lambda-$DNA. Localized stationary states are constructed with the help of a nonlinear map approach for a periodic double helix and in the presence of intrinsic static parametrical and/or structural disorder reflecting the impact of ambient solvent coordinates. It is demonstrated that charge transport is mediated by moving polarons respectively breather compounds carrying not only the charge but causing also local temporal deformations of the helix structure through the traveling torsion and bond breather components illustrating the interplay of structure and function in biomolecules.Comment: 23 pages, 13 figure

Modeling molecular conduction in DNA wires: Charge transfer theories and dissipative quantum transport

Measurements of electron transfer rates as well as of charge transport characteristics in DNA produced a number of seemingly contradictory results, ranging from insulating behaviour to the suggestion that DNA is an efficient medium for charge transport. Among other factors, environmental effects appear to play a crucial role in determining the effectivity of charge propagation along the double helix. This chapter gives an overview over charge transfer theories and their implication for addressing the interaction of a molecular conductor with a dissipative environment. Further, we focus on possible applications of these approaches for charge transport through DNA-based molecular wires

Hitchhiking transport in quasi-one-dimensional systems

In the conventional theory of hopping transport the positions of localized electronic states are assumed to be fixed, and thermal fluctuations of atoms enter the theory only through the notion of phonons. On the other hand, in 1D and 2D lattices, where fluctuations prevent formation of long-range order, the motion of atoms has the character of the large scale diffusion. In this case the picture of static localized sites may be inadequate. We argue that for a certain range of parameters, hopping of charge carriers among localization sites in a network of 1D chains is a much slower process than diffusion of the sites themselves. Then the carriers move through the network transported along the chains by mobile localization sites jumping occasionally between the chains. This mechanism may result in temperature independent mobility and frequency dependence similar to that for conventional hopping.Comment: a few typos correcte

Dissipative Effects in the Electronic Transport through DNA Molecular Wires

We investigate the influence of a dissipative environment which effectively comprises the effects of counterions and hydration shells, on the transport properties of short \DNA wires. Their electronic structure is captured by a tight-binding model which is embedded in a bath consisting of a collection of harmonic oscillators. Without coupling to the bath a temperature independent gap opens in the electronic spectrum. Upon allowing for electron-bath interaction the gap becomes temperature dependent. It increases with temperature in the weak-coupling limit to the bath degrees of freedom. In the strong-coupling regime a bath-induced {\it pseudo-gap} is formed. As a result, a crossover from tunneling to activated behavior in the low-voltage region of the $I$-$V$ characteristics is observed with increasing temperature. The temperature dependence of the transmission near the Fermi energy, $t(E_{\rm F})$, manifests an Arrhenius-like behavior in agreement with recent transport experiments. Moreover, $t(E_{\rm F})$ shows a weak exponential dependence on the wire length, typical of strong incoherent transport. Disorder effects smear the electronic bands, but do not appreciably affect the pseudo-gap formation

Quantum transport through a DNA wire in a dissipative environment

Electronic transport through DNA wires in the presence of a strong dissipative environment is investigated. We show that new bath-induced electronic states are formed within the bandgap. These states show up in the linear conductance spectrum as a temperature dependent background and lead to a crossover from tunneling to thermal activated behavior with increasing temperature. Depending on the strength of the electron-bath coupling, the conductance at the Fermi level can show a weak exponential or even an algebraic length dependence. Our results suggest a new environmental-induced transport mechanism. This might be relevant for the understanding of molecular conduction experiments in liquid solution, like those recently performed on poly(GC) oligomers in a water buffer (B. Xu et al., Nano Lett 4, 1105 (2004)).Comment: 5 pages, 3 figure