Small Polarons in Dry DNA

Alexandre, Simone S.; Artacho, Emilio; Soler, José M.; Chacham, H.

doi:10.1103/physrevlett.91.108105

Cited by 103 publications

(99 citation statements)

References 29 publications

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“…The Holstein model has been used widely to describe transport properties of electrons or excitons in diverse systems, ranging from molecular crystals [1] to strongly correlated electron-phonon systems [2], interface charge localization in alkane layers [3], organic transistors [4,5], proteins and protein-like crystals [6][7][8] as well as DNA [9]. In the context of the model, the electronic degrees of freedom are coupled to dispersionless phonons leading to the formation of large, i.e.…”

mentioning

confidence: 99%

Barrier crossing to the small Holstein polaron regime

Hamm

Tsironis

2008

Phys. Rev. B

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We investigate the dimensionality effects of the Holstein polaron from the fully quantum regime, where the crossover between large and small polaron solutions is known to be continuous in all dimensions, into the limit described by the semiclassical Discrete Nonlinear Schr\"odinger (DNLS) Equation, where the crossover is continuous in 1D but discontinuous in higher dimensions. We use exact numerics on one hand and a two variable parametrization of the Toyozawa ansatz on the other in order to probe the crossover region in all parameter regimes. We find that a barrier appears also in 1D separating the two types of solutions, seemingly in contradiction to the common paradigm for the DNLS according to which the crossover is barrier-free. We quantify the polaron behavior in the crossover region as a function of the exciton overlap and find that the barrier remains small in 1D and tunnelling through it is not rate-limiting.Comment: 4 pages with 4 figure

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mentioning

confidence: 99%

Barrier crossing to the small Holstein polaron regime

Hamm

Tsironis

2008

Phys. Rev. B

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“…In particular, the role of polarons ͑whose formation is a very common process for organic polymers with a flexible backbone such as DNA͒ in the electrical transport efficiency will deserve a closer scrutiny. 15,[63][64][65]67 Broadly speaking, the onsite interaction of the charge carrier with phonon modes tends to localize it, leading to charge transfer rates within the range =5-75 ps, as reported by experiments. 66 These values are much longer than the charge transfer rates related to coherent tunneling ͑the dominant process assumed in our approach͒, which are given by Ӎ t 0 / h Ӎ 0.03 ps.…”

Section: Discussionmentioning

confidence: 98%

DNA-based thermoelectric devices: A theoretical prospective

Maciá

2007

Phys. Rev. B

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The thermoelectric performance of PolyG-PolyC and PolyA-PolyT double-stranded chains connected between organic contacts at different temperatures is theoretically studied on the basis of an effective model Hamiltonian. The obtained analytical expressions reveal the existence of important resonance effects leading to a significant enhancement of the Seebeck coefficient depending on the Fermi level position. High thermoelectric power factors, up to P = ͑1.5-3͒ ϫ 10 −3 W m −1 K −2 , are obtained close to the resonance energy. These values suggest that significantly high values of the thermoelectric figure of merit may be attained for synthetic DNA samples at room temperature. The possibility of combining p-type and n-type synthetic DNA chains in the design of a nanoscale Peltier cell is discussed, taking into account both contact and environmental effects.

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“…Born's original derivation considered the case of no external stress, the results could be applied to thermoelastic behavior such as melting at zero pressure. To discuss stress-driven instability one would need to consider the elastic stiffness coefficients [53] B ijkl = C ijkl + Λ ijkl (1) where C ijkl is the elastic constant tensor, and…”

Section: Theoretical Strength Of Materialsmentioning

confidence: 99%

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Silva¹,

Först²,

et al. 2007

ESAIM: M2AN

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Abstract.Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.Mathematics Subject Classification. 74A25, 74A45, 74F25, 74M05, 81V55.

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Small Polarons in Dry DNA

Cited by 103 publications

References 29 publications

Barrier crossing to the small Holstein polaron regime

Barrier crossing to the small Holstein polaron regime

DNA-based thermoelectric devices: A theoretical prospective

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

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