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Spin polarization in chiral molecules is a magnetic molecular response associated with electron transport and enantioselective bond polarization that occurs even in the absence of an external magnetic field. An unexpected finding by Santos and co-workers reported enantiospecific NMR responses in solid-state cross-polarization (CP) experiments, suggesting a possible additional contribution to the indirect nuclear spin-spin coupling in chiral molecules induced by bond polarization in the presence of spin-orbit coupling. Herein we provide a theoretical treatment for this phenomenon, presenting an effective spin-Hamiltonian for helical molecules like DNA and density functional theory (DFT) results on amino acids that confirm the dependence of J-couplings on the choice of enantiomer. The connection between nuclear spin dynamics and chirality could offer insights for molecular sensing and quantum information sciences. These results establish NMR as a potential tool for chiral discrimination without external agents., Comment: 102 pages, 16 figures, 40 tables

Dispersion interactions are one of the components of van der Waals (vdW) forces, which play a key role in the understanding of intermolecular interactions in many physical, chemical and biological processes. The theory of dispersion forces was developed by London in the early years of quantum mechanics. However, it was only in the 1960s that it was recognized that for molecules lacking an inversion center such as chiral and helical molecules, there are chirality-sensitive corrections to the dispersion forces proportional to the rotatory power known from the theory of circular dichroism and with the same distance scaling law R-6 as the London energy. The discovery of the Chirality-Induced Spin Selectivity (CISS) effect in recent years has led to an additional twist in the study of chiral molecular systems, showing a close relation between spin and molecular geometry. Motivated by it, we propose in this investigation to describe the mutual induction of charge and spin-density fluctuations in a pair A-B of chiral molecules by a simple physical model. The model assumes that the same fluctuating electric fields responsible for vdW forces can induce a magnetic response via a Rashba-like term, so that an spin-orbit field acting on molecule B is generated by the electric field arising from charge density fluctuations in molecule A (and viceversa). Within a second-order perturbative approach, these contributions manifest as an effective intermolecular exchange interaction. Although expected to be weaker than the standard London forces, these interactions display the same R$^6$ distance scaling., Comment: 21 pages, 2 figures

Manipulating and coupling molecule gears is the first step towards realizing molecular-scale mechanical machines. Here, we theoretically investigate the behavior of such gears using molecular dynamics simulations. Within a nearly rigid-body approximation we reduce the dynamics of the gears to the rotational motion around the orientation vector. This allows us to study their behavior based on a few collective variables. Specifically, for a single hexa (4-tert-butylphenyl) benzene molecule we show that the rotational-angle dynamics corresponds to the one of a Brownian rotor. For two such coupled gears, we extract the effective interaction potential and find that it is strongly dependent on the center of mass distance. Finally, we study the collective motion of a train of gears. We demonstrate the existence of three different regimes depending on the magnitude of the driving-torque of the first gear: underdriving, driving and overdriving, which correspond, respectively, to no collective rotation, collective rotation and only single gear rotation. This behavior can be understood in terms of a simplified interaction potential.

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure the current-voltage histograms. The work function is characterized by combining macroscopic Kelvin probe and Kelvin probe force microscopy at the nanoscale. We observe that the Cu2+ ions complexation with the GGH monolayer is highly dependent on the molecular surface density and results in opposite trends. In the case of a high density monolayer the conformational changes are hindered by the proximity of the neighboring peptides, hence forming an insulating layer in response to copper-complexation. Whereas the slightly lower density monolayers allow for the conformational change to a looped peptide wrapping the Cu-ion, which results in a more conductive monolayer. Copper-ion complexation to the high- and low-density monolayers systematically induces an increase of the work functions. Copper-ion complexation to the low-density monolayer induces an increase of electron transport efficiency, while the copper-ion complexation to the high-density monolayer results in a slight decrease of electron transport. Both of the observed trends are in agreement with first-principle calculations. Complexed copper to low density GGH-monolayer induces a new gap state slightly above the Au Fermi energy that is absent in the high density monolayer., Comment: Full paper with supporting information

Spin-polarized transport through a quantum dot side attached to a topological superconductor and coupled to a pair of normal leads is discussed in Coulomb and Kondo regimes. For discussion of Coulomb range equation of motion method with extended Hubbard I approximation is used and Kondo regime is analyzed by Kotliar-Ruckenstein slave boson approach. Apart from the occurrence of zero bias anomaly the presence of Majorana states reflects also in splitting of Coulomb lines. In the region of Coulomb borders the spin dependent negative differential conductance is observed. Due to the low energy scale of Kondo effect this probe allows for detection of Majorana states even for extremely weak coupling with topological wire. In this range no signatures of Majorana states appear in Coulomb blockade dominated transport., Comment: 3 pages, 3 figures

Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used classical molecular dynamics simulations to explore the thermal conductivity and mechanical response of two main structures of single-layer triazine-basedg-C3N4 films.By performing uniaxial tensile modeling, we found remarkable elastic modulus of 320 and 210 GPa, and tensile strength of 47 GPa and 30 GPa for two different structures of g-C3N4sheets. Using equilibrium molecular dynamics simulations, the thermal conductivity of free-standing g-C3N4 structures were also predicted to be around 7.6 W/mK and 3.5 W/mK. Our study suggests the g-C3N4films as exciting candidate for reinforcement of polymeric materials mechanical properties.

Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries.

Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first principles density functional theory calculations were utilized to investigate the mechanical properties of single layer and free standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress strain properties; such as the Young modulus, Poisson ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predict strong binding energies of around 4.03 eV, 2.09 eV, 2.92 eV and 3.28 eV between the borophene substrate and Ca, Mg, Na or Li ions, respectively. We found that the binding energy generally decreases by increasing the ions content. Using the Bader charge analysis, we evaluate the charge transfer between the adatoms and the borophene sheet. Our investigation proposes the borophene as a 2D material with a remarkably high capacity of around 800 mAh/g, 1960 mAh/g, 1380 mAh/g and 1720 mAh/g for Ca, Mg, Na or Li ions storage, respectively. This study can be useful for the possible application of borophene for the rechargeable ion batteries.

We report on spin transport along double-helical molecular systems by considering various contact configurations and asymmetries between the two helical strands in the regime of completely coherent charge transport. Our results reveal that no spin polarization appears in two-terminal molecular devices when coupled to one-dimensional electrodes. The same holds in the case of finite-width electrodes if there is a \emph{bottleneck} of one single site in the system electrode--molecule--electrode. Then, additional dephasing is necessary to induce spin-filtering effects. In contrast, nonzero spin polarization is found in molecular devices with multiple terminals or with two finite-width electrodes, each of them connected to more than one site of the molecule. Then, the magnitude of spin polarization can be enhanced by increasing the asymmetry between the two strands. We point out that the spin-filtering effects could emerge in double-helical molecular devices at low temperature without dephasing by a proper choice of the electrode number and the connection between the molecule and the electrodes., Comment: 7 pages, 5 figures

Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale properties has triggered an increasing quest to identify prototypical systems where truly molecular conduction pathways play a fundamental role. Such pathways can be formed due to the molecular organization of various organic materials and are widely used to discuss electronic properties at the nanometer scale. Here, we present a computational methodology to study charge propagation in organic molecular stacks at nano and sub-nanoscales and exploit this methodology to demonstrate that moving charge carriers strongly affect the values of the physical quantities controlling their motion. The approach is also expected to find broad application in the field of charge migration in soft matter systems., Comment: 18 pages, 6 figures, accepted for publication in the Israel Journal of Chemistry

Highly spin selective transport of electrons through a helically shaped electrostatic potential is demonstrated in the frame of a minimal model approach. The effect is significant even in the case of weak spin-orbit coupling. Two main factors determine the selectivity, an unconventional Rashba- like spin-orbit interaction, reflecting the helical symmetry of the system, and a weakly dispersive electronic band of the helical system. The weak electronic coupling, associated with the small dispersion, leads to a low mobility of the charges in the system and allows even weak spin-orbit interactions to be effective. The results are expected to be generic for chiral molecular systems displaying low spin-orbit coupling and low conductivity., Comment: 9 pages, 4 figures v2 (misprints corrected, new figures)

Influence of interfaces on thiol-terminated molecular wires consisting of three phenyl (P3) or three thiophene (T3) rings was monitored by a new statistical approach based on mechanical controllable break junction technique (see SEM image of the junction and schematic of molecular arrangement). The P3 molecule exhibits stochastic variations in conductance G, in contrast to the T3 molecule.

We present a theoretical study of quantum charge pumping with a single ac gate applied to graphene nanoribbons and carbon nanotubes operating with low resistance contacts. By combining Floquet theory with Green's function formalism, we show that the pumped current can be tuned and enhanced by up to two orders of magnitude by an appropriate choice of device length, gate voltage intensity and driving frequency and amplitude. These results offer a promising alternative for enhancing the pumped currents in these carbon-based devices., Comment: 3.5 pages, 2 figures

In this work we investigate heat conduction along a ladder-model conformed by two coupled one dimensional lattices with different anharmonicity. We study how the interchain coupling modifies the thermal properties of the isolated systems. For a large enough coupling strength, we demonstrate that a harmonic lattice interacting with an anharmonic one is able to support a linear thermal gradient when it is connected to two heat reservoirs at different temperatures. We estimate this critical coupling by applying the self-consistent phonon theory (SCPT) to the anharmonic counterpart. By exchanging the heat baths connections between the harmonic and the anharmonic chains, our results show that the coupled system reveals as a thermal rectifier., Comment: 7 pages,, 7 figures

We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable configurations transformed by rotations of local carbon dimers. The use of external mechanical strain allows a control of the energy barrier heights of the potential profiles and also changes the reaction character from endothermic to exothermic or vice-versa. The reshaping of the atomic details of the junction encode binary electronic ON or OFF states, with ON/OFF transmission ratio that can reach up to 10^4-10^5. Our results suggest the possibility to design modern logical switching devices or mechanophore sensors, monitored by mechanical strain and structural rearrangements., Comment: 10 pages, 4 figures

A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential conductance map is measured on the plane spanned by the bias voltage and the tip-surface distance. The conductance map demonstrates that tip retraction leads to mechanical gating of the molecular wire in the STM junction. The experiments are compared with a detailed ab initio simulation. We find that density functional theory (DFT) in the local density approximation (LDA) describes the tip-molecule contact formation and the geometry of the molecular junction throughout the peeling process with predictive power. However, a DFT-LDA-based transport simulation following the non-equilibrium Green's functions (NEGF) formalism fails to describe the behavior of the differential conductance as found in experiment. Further analysis reveals that this failure is due to the mean-field description of electron correlation in the local density approximation. The results presented here are expected to be of general validity and show that, for a wide range of common wire configurations, simulations which go beyond the mean-field level are required to accurately describe current conduction through molecules. Finally, the results of the present study illustrate that well-controlled experiments and concurrent ab initio transport simulations that systematically sample a large configuration space of molecule-electrode couplings allow the unambiguous identification of correlation signatures in experiment., Comment: 31 pages, 10 figures

Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure calculations and classical molecular dynamics simulations with a model Hamiltonian approach. Based on a fragment orbital description, the DNA electronic structure can be coarse-grained in a very efficient way. The influence of dynamical fluctuations arising either from the solvent fluctuations or from base-pair vibrational modes can be taken into account in a straightforward way through time series of the effective DNA electronic parameters, evaluated at snapshots along the MD trajectory. We show that charge transport can be promoted through the coupling to solvent fluctuations, which gate the onsite energies along the DNA wire.

We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal transport while being only weakly detrimental to electronic conduction. The behavior of the electronic and phononic elastic mean free paths points to the possibility of realizing an electron-crystal coexisting with a phonon-glass. The calculated thermoelectric figure of merit (ZT) values qualify zigzag graphene nanoribbons as a very promising material for thermoelectric applications., Comment: 4 pages, 4 figures

We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the position of the HOMO transmission resonance with respect to the Fermi energy while the latter fulfills a twofold purpose: the suppression of electron-like contributions to the thermopower and the cut-off of the HOMO transmission tails into the semiconductor band gap. As a result a large thermopower can be obtained. Our results strongly suggest that large figures of merit in such molecular junctions can be achieved., Comment: 4 pages, 4 figures

Time-dependent fields are a valuable tool to control fundamental quantum phenomena in highly coherent low dimensional electron systems. Carbon nanotubes and graphene are a promising ground for these studies. Here we offer a brief overview of driven electronic transport in carbon-based materials with the main focus on carbon nanotubes. Recent results predicting control of the current and noise in nanotube based Fabry-P\'{e}rot devices are highlighted., Comment: 8 pages, 3 figures, article for C. R. Physique, special issue on carbon nanotube electronics

Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs) to electron charge conductivity and lattice thermal conductivity using the atomistic Green function approach. The electron and phonon transmissions are analyzed as a function of the length of the disordered nanostructures. The thermal conductance as a function of temperature is calculated for different lengths. Analysis of the transmission probabilities as a function of length of the disordered device shows that both electrons and phonons with different energies display different transport regimes, i.e. quasi-ballistic, diffusive and localization regimes coexist. In the light of the results we discuss heating of the semiconductor device in electronic applications., Comment: 10 pages, 6 figures

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.

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 $\Delta$ 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., Comment: 3+ pages, 3 figures. Slightly shortened version to appear in Applied Physics Letters

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., Comment: 14 pages, 12 figures

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., Comment: Tutorial review, LaTeX, 129 pages, 41 figures, 300 references, submitted to Springer series "Lecture Notes in Physics"

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., Comment: 24 PDF pages of Springer SVMult LaTeX (included), ISBN-10: 3540724931, ISBN-13: 978-3540724933

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)

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.

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., Comment: 10 pages, 7 figures

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., Comment: final version, including minor corrections by editor

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.

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., Comment: 9 pages, 5 figures, presented at the European Conference PHYSICS OF MAGNETISM 2005, Poznan, Poland

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., Comment: 5 pages, 4 figures, submitted

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.

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.

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., Comment: 7 pages, 4 figures

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 figures

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., Comment: 5 pages, 5 figures

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^{\alpha_{end-end}-1}, typical for tunneling between the ends of two Luttinger liquids. Our predictions are in agreement with recent measurements.

Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and theoretically, which agree in pointing out the extreme sensitivity of such devices on the nature and quality of the contacts. This chapter intends to provide a general theoretical framework for modelling electronic transport at the molecular scale by describing the implementation of a hybrid method based on Green function theory and density functional algorithms. In order to show the presence of contact-dependent features in the molecular conductance, we discuss three archetypal molecular devices, which are intended to focus on the importance of the different sub-parts of a molecular two-terminal setup., Comment: 17 pages, 8 figures