arXiv subjects

G. Cuniberti

Publications and source records attributed to G. Cuniberti.

At least 37 records · Page 2Linked to original sources

arXiv2009

Controlling the conductance and noise of driven carbon-based Fabry-Perot devices

We report on ac transport through carbon nanotube Fabry-Perot devices. We show that tuning the intensity of the ac gating induces an alternation of suppression and partial revival of the conductance interference pattern. For frequencies matching integer multiples of the level spacing of the system $Δ$ the conductance remains irresponsive to the external field. In contrast, the noise in the low bias voltage limit behaves as in the static case only when the frequency matches an even multiple of the level spacing, thereby highlighting its phase sensitivity in a manifestation of the wagon-wheel effect in the quantum domain.

cond-mat.mes-hall↗

arXiv2009

Charge transport through bio-molecular wires in a solvent: Bridging molecular dynamics and model Hamiltonian approaches

We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a solvent. The core of our approach consists in a mapping of the bio-molecular electronic structure, as obtained f rom density-functional based tight-binding calculations of molecular structures along MD trajectories, onto a low di mensional model Hamiltonian including the coupling to a dissipative bosonic environment. The latter encodes fluctuat ion effects arising from the solvent and from the molecular conformational dynamics. We apply this approach to the c ase of pG-pC and pA-pT DNA oligomers as paradigmatic cases and show that the DNA conformational fluctuations are essential in determining and supporting charge transport.

cond-mat.soft↗

arXiv2008

Green function techniques in the treatment of quantum transport at the molecular scale

The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include out-of-equilibrium situations typical for electrical/heat transport as well as to take into account interaction effects in a systematic way. Equilibrium Green function techniques and their extension to non-equilibrium situations via the Keldysh formalism build one of the pillars of current state-of-the-art approaches to quantum transport which have been implemented in both model Hamiltonian formulations and first-principle methodologies. We offer a tutorial overview of the applications of Green functions to deal with some fundamental aspects of charge transport at the nanoscale, mainly focusing on applications to model Hamiltonian formulations.

cond-mat.mes-hall↗

arXiv2008

Vibrational modes and low-temperature thermal properties of graphene and carbon nanotubes: A minimal force-constant model

We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of graphene by fitting the ab initio dispersion. Vibrational modes of carbon nanotubes are obtained by folding the 2D dispersion of graphene and applying special corrections for the low-frequency modes. Particular attention is paid to the exact dispersion law of the acoustic modes, which determine the low-frequency thermal properties and reveal quantum size effects in carbon nanotubes. On the basis of the resulting phonon spectra, we calculate the specific heat and the thermal conductance for several achiral nanotubes of different diameter. Through the temperature dependence of the specific heat we demonstrate that phonon spectra of carbon nanotubes show one-dimensional behavior and that the phonon subbands are quantized at low temperatures. Consequently, we prove the quantization of the phonon thermal conductance by means of an analysis based on the Landauer theory of heat transport.

cond-mat.mes-hall↗

arXiv2007

Tight-binding modeling of charge migration in DNA devices

Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge migration in DNA-based natural and artificial materials. Here we present a review of tight-binding models for DNA conduction which have the intrinsic merit of containing more structural information than plain rate-equation models while still retaining sufficient detail of the electronic properties. This allows for simulations of transport properties to be more manageable with respect to density functional theory methods or correlated first principle algorithms.

q-bio.GN↗

arXiv2006

Inelastic quantum transport in a ladder model: Measurements of DNA conduction and comparison to theory

We investigate quantum transport characteristics of a ladder model, which effectively mimics the topology of a double-stranded DNA molecule. We consider the interaction of tunneling charges with a selected internal vibrational degree of freedom and discuss its influence on the structure of the current-voltage characteristics. Further, molecule-electrode contact effects are shown to dramatically affect the orders of magnitude of the current. Recent electrical transport measurements on suspended DNA oligomers with a complex base-pair sequence, revealing strikingly high currents, are also presented and used as a reference point for the theoretical modeling. A semi-quantitative description of the measured I-V curves is achieved, suggesting that the coupling to vibrational excitations plays an important role in DNA conduction.

cond-mat.soft↗

arXiv2006

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.

cond-mat.soft↗

arXiv2006

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.

cond-mat.soft↗

arXiv2006

Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study

We combine ab initio density functional theory with transport calculations to provide a microscopic basis for distinguishing between good and poor metal contacts to nanotubes. Comparing Ti and Pd as examples of different contact metals, we trace back the observed superiority of Pd to the nature of the metal-nanotube hybridization. Based on large scale Landauer transport calculations, we suggest that the `optimum' metal-nanotube contact combines a weak hybridization with a large contact length between the metal and the nanotube.

cond-mat.mes-hall↗

arXiv2005

From a local Green function to molecular charge transport

A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental scheme, rendering the procedure feasible, while at the same time physical insight into different local correlation contributions is obtained. Subsequently the Green function is used in the frame of the Landauer theory and the wide band approximation to calculate the electronic transmission coefficient across molecular junctions. The theory is applied to meta- and para-ditholbenzene linked to gold electrodes and various correlation contributions are analyzed.

cond-mat.mes-hall↗

arXiv2005

Nonequilibrium excitations of molecular vibrons

We consider the nonequilibrium quantum vibrations of a molecule clamped between two macroscopic leads in a current-carrying state at finite voltages. Our approach is based on the nonequilibrium Green function technique and the self-consistent Born approximation. Kinetic equations for the average populations of electrons and vibrons are formulated in the weak electron-vibron coupling case and self-consistent solutions are obtained. The effects of vibron emission and vibronic instability are demonstrated using few-orbital models. The importance of the electron-vibron resonance is shown.

cond-mat.mes-hall↗

arXiv2005

Spin transport in disordered single-wall carbon nanotubes contacted to ferromagnetic leads

Recent conductance measurements on multi-wall carbon nanotubes (CNTs) reveal an effective behavior similar to disordered single-wall CNTs. This is due to the fact that electric current flows essentially through the outermost shell and is strongly influenced by inhomogeneous electrostatic potential coming from the inner tubes. Here, we present theoretical studies of spin-dependent transport through disorder-free double-wall CNTs as well as single-wall CNTs with Anderson-type disorder. The CNTs are end-contacted to ferromagnetic electrodes modelled as fcc (111) surfaces. Our results shed additional light on the giant magnetoresistance effect in CNTs. Some reported results concern realistically long CNTs, up to several hundred nanometers.

cond-mat.mes-hall↗

arXiv2005

Electron transport in carbon nanotube-metal systems: contact effects

Carbon nanotubes (CNT) have a very large application potential in the rapid developing field of molecular electronics. Infinite single-wall metallic CNTs have theoretically a conductance of 4e2/h because of the two electronic bands crossing the Fermi level. For finite size CNTs experiments have shown that other values are also possible, indicating a very strong influence of the contacts. We study electron transport in single- and double-wall CNTs contacted to metallic electrodes within the Landauer formalism combined with Green function techniques. We show that the symmetry of the contact region may lead to blocking of a transport channel. In the case of double-wall CNTs with both inner and outer shells being metallic, non-diagonal self energy contributions from the electrodes may induce channel mixing, precluding a simple addition of the individual shell conductances.

cond-mat.mes-hall↗

arXiv2005

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.

cond-mat.soft↗

arXiv2005

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)).

cond-mat.soft↗

arXiv2005

Vibrational effects in the linear conductance of carbon nanotubes

We study the influence of structural lattice fluctuations on the elastic electron transport in single-wall carbon nanotubes within a density-functional-based scheme. In the linear response regime, the linear conductance is calculated via configurational averages over the distorted lattice. Results obtained from a frozen-phonon approach as well as from molecular dynamics simulations are compared. We further suggest that the effect of structural fluctuations can be qualitatively captured by the Anderson model with bond disorder. The influence of individual vibrational modes on the electronic transport is discussed as well as the role of zero-point fluctuations.

cond-mat.mes-hall↗

arXiv2004

Giant magnetoresistance of multiwall carbon nanotubes: modeling the tube/ferromagnetic-electrode burying contact

We report on the giant magnetoresistance (GMR) of multiwall carbon nanotubes with ultra small diameters. In particular, we consider the effect of the inter-wall interactions and the lead/nanotube coupling. Comparative studies have been performed to show that in the case when all walls are well coupled to the electrodes, the so-called inverse GMR can appear. The tendency towards a negative GMR depends on the inter-wall interaction and on the nanotube le ngth. If, however, the inner nanotubes are out of contact with one of the electrodes, the GMR remains positive even for relatively strong inter-wall interactions regardless of the outer nanotube length. These results shed additional light on recently reported experimental data, where an inverse GMR was found in some multiwall carbon nanotube samples.

cond-mat.mes-hall↗

arXiv2002

Correlated tunneling in intramolecular carbon nanotube quantum dots

We investigate correlated electronic transport in single-walled carbon nanotubes with two intramolecular tunneling barriers. We suggest that below a characteristic temperature the long range nature of the Coulomb interaction becomes crucial to determine the temperature dependence of the maximum G_max of the conductance peak. Correlated sequential tunneling dominates transport yielding the power-law G_max ~ T^{α_{end-end}-1}, typical for tunneling between the ends of two Luttinger liquids. Our predictions are in agreement with recent measurements.

cond-mat.str-el↗