Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated. Temperature effects, simulated external pressure effects, SAM molecule coverage effects and Au-SAM bond strength effects on the interfacial thermal conductance were studied. It was found that the interfacial thermal conductance increased with temperature increase at temperatures lower than 250K, but it did not have large changes at temperatures from 250K to 400K. Such a trend was found to be similar to experimental observations on similar junctions. The simulated external pressure did not affect the interfacial thermal conductance. SAM molecule coverage and Au-SAM bond strength were found to significantly affect on the thermal conductance. The vibration densities of state (VDOS) were calculated to explore the mechanism of thermal energy transport. Interfacial thermal resistance was found mainly due to the limited population of low-frequency vibration modes of the SAM molecule. Ballistic energy transport inside the SAM molecules was confirmed, and the anharmonicity played an important role in energy transport across the junctions. A heat pulse was imposed on the junction substrate, and heat dissipation inside the junction was studied. Analysis of the junction response to the heat pulse showed that the Au-SAM interfacial thermal resistance was much larger than the Au substrate and SAM resistances separately. This work showed that both the Au substrate and SAM molecules transported thermal energy efficiently, and it was the Au-SAM interfaces that dominated the thermal energy transport across the Au-SAM-Au junctions.
In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and y-direction) thermal conductivities were calculated. Simulation finite size effect, gold substrate thickness effect, temperature effect, normal pressure effect, molecule chain length effect and molecule coverage effect on thermal conductivity/conductance were studied. Vibration power spectra of gold atoms in the substrate and sulfur atoms in the SAM were ca…
We present an explicit solution of carrier and field distributions in abrupt PN junctions under equilibrium. An accurate logarithmic numerical method is implemented and results are compared to the analytical solutions. Analysis of results shows reasonable agreement with numerical solution as well as the depletion layer approximation. We discuss extensions to the asymmetric junctions. Approximate relations for differential capacitance and I-V characteristics are also found under non-zero external bias.
Tunneling hetero-junctions (THJs) usually induce confined states at the regions close to the tunnel junction which significantly affect their transport properties. Accurate numerical modeling of such effects requires combining the non-equilibrium coherent quantum transport through tunnel junction, as well as the quasi-equilibrium statistics arising from the strong scattering in the induced quantum wells. In this work, a novel atomistic model is proposed to include both effects: the strong scattering in the regions around THJ and the coherent tunneling. The new model matches reasonably well wit…
We study the consequences of non-equilibrium heating and inverse proximity effect in normal metal - insulator - superconductor - insulator - normal metal (NISIN) junctions with a simple quasi-one-dimensional model. We especially focus on observables and parameter regions that are of interest in the design of SINIS coolers with quasiparticle traps. We present numerical results calculated by solving the Usadel equation and also present analytical approximations in two limiting cases: a short junction with a non-negligible resistance in both ends and a long junction with a transparent contact at …
Wide mesoscopic superconducting - normal-metal - superconducting (S-N-S) junctions exhibit Andreev bound states which carry substantial supercurrents, even at temperatures for which the equilibrium Josephson effect is exponentially small --- the currents carried by different states can cancel each other. This cancellation is incomplete whenever the junctions are driven out of equilibrium, e.g., by a dc voltage. This leads to phenomena similar to the usual dc and ac Josephson effects, but dominated by the second harmonic of the Josephson frequency, which may explain some striking recent experim…
We analyse the full counting statistics (FCS) of a superconducting junction in non-equilibrium in the limit of small interface transparency. In this limit we treat both supercurrent and multiple Andreev reflections on equal footing and show how to generalise previous results for both phenomena. Furthermore, we also allow for different gaps of both superconductors and investigate the intermediate regime which allows to make contact with previous results on normal-superconductor heterostructures. We also compare our predictions in this regime to experimental data.
We consider a quantum wire double junction system with each wire segment described by a spinless Luttinger model, and study theoretically shot noise in this system in the sequential tunneling regime. We find that the non-equilibrium plasmonic excitations in the central wire segment give rise to qualitatively different behavior compared to the case with equilibrium plasmons. In particular, shot noise is greatly enhanced by them, and exceeds the Poisson limit. We show that the enhancement can be explained by the emergence of several current-carrying processes, and that the effect disappears if t…
We study the spin and charge accumulation in junctions between a superconductor and a ferromagnet or a normal metal in the presence of a Zeeman magnetic field, when the junction is taken out of equilibrium by applying a voltage bias. We write down the most general form for the spin and charge current in such junctions, taking into account all spin-resolved possible tunneling processes. We make use of these forms to calculate the spin accumulation in NS junctions subjected to a DC bias, and to an AC bias, sinusoidal or rectangular. We observe that in the limit of negligeable changes on the supe…
We study the charge transport and the heat transfer through a nano-junction composed of a small metallic grain weakly coupled to two metallic leads. We focus on the cotunneling regime out-of-equilibrium, where the bias voltage and the temperature gradient between the leads strongly drive electron and phonon degrees of freedom in the grain that in turn have a strong feedback on the transport through the grain. We derive and solve coupled kinetic equations for electron and phonon degrees of freedom in the grain. We obtain the heat fluxes between cotunneling electrons, bosonic electron-hole excit…
Current noise in superconductor-normal metal-superconductor (SNS) junctions is calculated within the scattering theory of multiple Andreev reflections (MAR). It is shown that the noise exhibits subharmonic gap singularities at $eV=2Δ/n$, $n=1,2,... $ both in single-mode junctions with arbitrary transparency $D$ and in multi-mode disordered junctions. The subharmonic structure is superimposed with monotonic increase of the effective transferred charge $q^*=S_I(0)/2I$ with decreasing bias voltage. Other features of the noise include a step-like increase of $q^*$ in junctions with small $D$, and …
We have investigated the electrostatics and electronic transport of the gate tunable 2D pn junction by implementing a comprehensive physics-based simulator that self-consistently solves the 2D Poisson's equation coupled to the drift-diffusion current and continuity equations. The simulator considers the strong influence of the out-of-plane electric field through the gate dielectric and the presence of interface states. The impact of parameters such as gate capacitance, energy gap and interface trap states density have been considered to model properties such as the depletion width, rectificati…
We study the transport properties of a four-terminal corner junction made by etching a two- dimensional topological insulator to form a quantum point contact (QPC). The QPC geometry enables inter-boundary tunneling processes allowing for the coupling among states with different helicity, while the tight confinement in the QPC region activates charging effects leading to the Coulomb blockade physics. Peculiar signatures of these effects are theoretically investigated using a scattering field theory modified to take into account the electron-electron interaction within a self- consistent mean-fi…
Motivated by observation of very high tunnel magnetoresistance (TMR) in Fe-MgO-Fe magnetic tunnel junction devices, we propose a theoretical model for these devices based on a single-band tight-binding approximation. An effort is made to capture the band dispersions over the two dimensional transverse Brillouin zone. In the transport direction, spin dependent Hamiltonian is prescribed for Delta_1 and Delta_5 bands. Non-equilibrium Green's function formalism is then used to calculate transport. Features like voltage dependence of TMR are captured quantitatively within this simple model and the …
We report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the configurational average of random disorder at the density matrix level so that disorder effects to nonlinear and nonequilibrium quantum transport can be calculated from atomic first principles in a self-consistent and efficient manner. We implemented the NVC into a Keldysh non-equilibrium Green's function (NEGF) based density functional theory (DFT) and appl…
We report for the first time enhancement of the supercurrent by means of injection in a mesoscopic three terminal planar SNSNS device made of Al on GaAs. When a current is injected from one of the superconducting Al electrodes at an injection bias $V=Δ(T)/e$, the DC Josephson current between the other two superconducting electrodes has a maximum, giving evidence for an enhancement due to a non-equilibrium injection into bound Andreev states of the underlying semiconductor. The effect persists to temperatures where the equilibrium supercurrent has vanished.
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociative after the interface formation. The calculated conductance and junction breakdown forces o…
Plasmon decay and non-equilibrium steady states in Josephson junction chains
Institute of Science and Technology Austria (ISTA)（奥地利科学技术研究所）；James Franck Institute（詹姆斯·弗兰克研究所）；Department of Physics, University of Chicago（芝加哥大学物理系）
We discuss a model of Ferromagnet / Superconductor / Ferromagnet (FSF) double junction in which the quasiparticles are not in equilibrium with the condensate in a region of the superconductor containing the two FS contacts. The role of geometry is discussed, as well as the role of a small residual density of states within the superconducting gap, that allows a sequential tunneling crossed current. With elastic quasiparticle transport and the geometry with lateral contacts, the crossed conductances in the sequential tunneling channel are almost equal in the normal and superconducting phases, if…
Despite its intrinsic non-equilibrium origin, thermoelectricity in nanoscale systems is usually described within a static scattering approach which disregards the dynamical interaction with the thermal baths that maintain energy flow. Using the theory of open quantum systems we show instead that unexpected properties, such as a resonant structure and large sign sensitivity, emerge if the non-equilibrium nature of this problem is considered. Our approach also allows us to define and study a local temperature, which shows hot spots and oscillations along the system according to the coupling of t…
The electronic structure of organic-inorganic interfaces often feature resonances originating from discrete molecular orbitals coupled to continuum lead states. An example are molecular junctions, individual molecules bridging electrodes, where the shape and peak energy of such resonances dictate junction conductance, thermopower, I-V characteristics and related transport properties. In molecular junctions where off-resonance coherent tunneling dominates transport, resonance peaks in the transmission function are often assumed to be Lorentzian functions with an energy-independent broadening pa…
We present a full theoretical and experimental study of the dynamics and energy distribution of non-equilibrium quasiparticles in superconducting tunnel junctions (STJs). STJs are often used for single-photon spectrometers, where the numbers of quasiparticles excited by a photon provide a measure of the photon energy. The magnitude and fluctuations of the signal current in STJ detectors are in large part determined by the quasiparticle dynamics and energy distribution during the detection process. We use this as motivation to study the transport and energy distribution of non-equilibrium quasi…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium el…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade regime). In this regime, the non-equilibrium Green function is usually substituted with master equation approaches, which prevents the density functional theory from describing Coulomb blockade in non-equilibrium case. Last year, we proposed an Ansatz to combine the non-equilibrium Green function technique with the equation of motion method. With help of it, C…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered both in equilibrium and under bias. In particular, we consider in detail charge transfer, changes in the electrostatic potential, and their subsequent effects on the IV curves through the junctions. Gold is typically used in molecular junctions because it forms strong chemical bonds with sulfur. We find however that Pt and Pd make better electrical contacts…
We consider a normal metal - superconductor (N-S) junction in the regime, when electrons in the normal metal are driven out of equilibrium. We show that the non-equilibrium fluctuations of the electron density in the N-layer cause the fluctuations of the phase of the order parameter in the S-layer. As a result, the density of states in the superconductor deviates from the BCS form, most notably the density of states in the gap becomes finite. This effect can be viewed as a result of the time reversal symmetry breaking due to the non-equilibrium, and can be described in terms of a low energy co…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a donor-acceptor junction in which electron transfer is coupled to nuclear motion, modeled by a harmonic vibrational mode. This primary mode is further coupled to secondary phonon modes, a thermal bath. Assuming weak electron-phonon coupling but arbitrary large molecule-metal hybridization, we compute several non-equilibrium transport quantities: the mean phonon numb…
The pn junction is a fundamental electrical component in modern electronics and optoelectronics. Currently, there is a great deal of interest in the two-dimensional (2D) pn junction. Although many experiments have demonstrated the working principle, there is a lack of fundamental understanding of its basic properties and expected performances, in particular when the device is driven out of equilibrium. To fill the current gap in understanding, we investigate the electrostatics and electronic transport of 2D lateral pn junctions. To do so we implement a physics-based simulator that selfconsiste…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on an atomic gold wire. Quantitative agreement between the full non-equilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including non-equilibrium heating and provide a co…
We consider a Josephson contact mediated by 1D chiral modes on a surface of a 3D topological insulator with superimposed superconducting and magnetic layers. The system represents an interferometer in which 1D chiral Majorana modes on the boundaries of superconducting electrodes are linked by ballistic chiral Dirac channels. We investigate the noise of the Josephson current as a function of the dc phase bias and the Aharonov-Bohm flux. Starting from the scattering formalism, a Majorana representation of the Keldysh generating action for cumulants of the transmitted charge is found. At temperat…
We study current correlation functions in a diffusive junction out of equilibrium. We calculate corrections to the electric current and to the zero frequency shot noise due to electron-electron interactions. Contrary to the equilibrium situation (where the corrections to the current and to the current noise are related through the fluctuation-dissipation theorem (FDT)), these two quantities behave differently: the correction to the electron current are governed by the largest of temperature and applied voltage, while the correction to the shot noise is always governed by the temperature. PACS …
We present an implementation of the steady state Keldysh approach in a Green's function multiple scattering scheme to calculate the non-equilibrium spin density. This density is used to obtain the spin transfer torque in junctions showing the magnetoresistance effect. We use our implementation to study the spin transfer torque in metallic Co/Cu/Co junctions.
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical non-equilibrium algorithms. We probe that the scheme captures a number of non-trivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-s…
We develop a very general perturbative theory of time-dependent transport in a weak tunneling junction which is independent of experimental details and on many-body correlated states in the coupled conductors. These can be similar or different, with arbitrary internal or mutual interactions, superconducting correlations, disorder, and coupled to an electromagnetic environment or other quantum systems. The junction can be spatially extended, and is subject, simultaneously, to time-dependent voltage, local magnetic field and modulation of the tunneling amplitudes. All observables at arbitrary fr…
We examine a Josephson junction with two Ferromagnets and a spin flipper sandwiched between two superconductors. In such Ferromagnetic Josephson junctions, equilibrium spin torque exists only when Ferromagnets are misaligned. This is explained via the "conventional" mechanism of spin transfer torque, which owes its origin to the misalignment of two Ferromagnets. However, we see surprisingly when the magnetic moments of the Ferromagnets are aligned parallel or antiparallel, there is a finite equilibrium spin torque due to the quantum mechanism of spin-flip scattering. We explore the properties …
We study Josephson junctions between superconductors connected through the helical edge states of a two-dimensional topological insulator in the presence of a magnetic barrier. As the equilibrium Andreev bound states of the junction are 4Pi-periodic in the superconducting phase difference, it was speculated that, at finite dc bias voltage, the junction exhibits a fractional Josephson effect with half the Josephson frequency. Using the scattering matrix formalism, we show that signatures of this effect can be seen in the finite-frequency current noise. Furthermore, we discuss other manifestatio…
The current noise in long SINIS junctions at low temperatures is sensitive to the population of the sub-gap states which is far from equilibrium even at low bias voltages. Nonequilibrium distribution establishes due to an interplay between voltage-driven inter-level Landau-Zener transitions and intra-level inelastic relaxation. We show that the Fano factor is enhanced drastically, being proportional to the number of times which particle can fly along the Andreev trajectory before it escapes from the level due to inelastic scattering. Combining the dc current and noise measurements one can full…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets. A fascinating yet experimentally challenging route to enhance thermal conductance at contacts between graphene nanosheets is through molecular junctions, allowing covalently connecting nanosheets otherwise interacting only via weak Van der Waals forces. Beside the bare existence of covalent connections, the choice of molecular structures to be used as therm…
We investigate the current-phase-relation (CPR) of long diffusive superconductor-normal metal-superconductor (SNS) Josephson junctions in thermodynamic equilibrium and under microwave irradiation. While in equilibrium good agreement with the predictions of quasi-classical theory is found, we observe that the shape of the CPR can be strongly affected by microwave irradiation. Close to a Josephson-phase difference of pi, the supercurrent can be strongly suppressed when increasing the rf-power. Our results can be understood in terms of microwave excitation of low-lying Andreev bound states across…
Unique properties of a ballistic DND or grain boundary D-D junction, including doubly degenerate ground state with tunable potential barrier between the "up" and "down" states and non-quantized spontaneous magnetic flux, make it a good candidate for a solid state qubit. The role of quantum "spin" variable is played by the sign of equilibrium superconducting phase difference on the junction, which is revealed in the direction of spontaneous supercurrent flow in equilibrium. Possibilities of design-specific simultaneous operations with several integrated qubits are discussed.
A Josephson junction in a topological superconductor can inject a charge e/2 into a normal-metal contact, carried by chiral Majorana edge modes. Here we address the question whether this half-integer charge is a sharp observable, without quantum fluctuations. Because the Majorana modes are gapless, they support charge fluctuations in equilibrium at zero temperature. But we find that the excess noise introduced out of equilibrium by the e/2 charge transfer vanishes. We discuss a strategy to reduce the equilibrium fluctuations, by means of a heavy-tailed time-dependent detection efficiency, to a…
Cyclic Pancharatnam-Berry (PB) and adiabatic noncyclic geometric (ANG) effects are investigated in a single electron orbital system connected to two metal contacts with externally driven chemical potential and/or temperatures.The PB contribution does not affect the density matrix evolution, but has quantitative effect on the statistics (fluctuations) of electron transfer. The ANG contribution, on the other hand, affects the net flux across the junction. Unlike the PB, the ANG contribution is non-zero when two parameters are identically driven. Closed analytical expressions are derived for the …
While Josephson junctions can be viewed as highly non-linear impedances for superconducting quantum technologies, they also possess internal dynamics that may strongly affect their behavior. Here, we construct a computational framework that includes a microscopic description of the junction (full fledged treatment of both the superconducting condensate and the quasi-particles) in presence of a surrounding electrical circuit. Our approach generalizes the standard ResistorCapacitor-Josephson model (RCJ) to arbitrary junctions (including e.g. multi-terminal geometries and/or junctions that embed …
We study Andreev bound states and $π$-junction transition in a superconductor / quantum-dot / superconductor (S-QD-S) system by Green function method. We derive an equation to describe the Andreev bound states in S-QD-S system, and provide a unified understanding of the $π$-junction transition caused by three different mechanisms: (1) {\it Zeeman splitting.} For QD with two spin levels $E_{\uparrow}$ and $E_{\downarrow}$, we find that the surface of the Josephson current $I(ϕ=\frac π2)$ vs the configuration of $(E_{\uparrow},E_{\downarrow})$ exhibits interesting profile: a sharp peak around $E…
We investigate the transport properties of a one-dimensional superconductor-normal metal-superconductor (S-N-S) system described within the tight-binding approximation. We compute the equilibrium dc Josephson current and the time-dependent oscillating current generated after the switch-on of a constant bias. In the first case an exact embedding procedure to calculate the Nambu-Gorkov Keldysh Green's function is employed and used to derive the continuum and bound states contributions to the dc current. A general formalism to obtain the Andreev bound states (ABS) of a normal chain connected to s…
We study the effect of a dilute homogeneous spatial distribution of non-magnetic impurities on the equilibrium supercurrent sustained by a ballistic graphene Josephson junction in the short junction limit. Within the Dirac-Bogoliubov-de Gennes approach and modeling impurities by the Anderson model we derive the supercurrent and its equilibrium power spectrum. We find a modification of the current-phase relation with a reduction of the skewness induced by disorder, and a nonmonotonic temperature dependence of the critical current. The potentialities of the supercurrent power spectrum for accura…
In the present work, we consider a spin 1/2 paramagnetic dimer embedded in a magnetic tunnel junction driven out of equilibrium by means of an applied voltage and an applied temperature gradient, in the presence of an external magnetic bias, which can be turn on/off. Here, we derive the spin excitation spectrum for a two spin 1/2 system analytically and show that an external magnetic field is required to lift the degeneracy in the triplet state, whether both spin units experience the magnetic field in the same direction or in opposite staggered directions. We show that an applied bias voltage …
We study the behavior of shot noise in resonant tunneling junctions far from equilibrium. Quantum-coherent elastic charge transport can be characterized by a transmission function, that is the probability for an incoming electron at a given energy to tunnel through a potential barrier. In systems such as quantum point contacts, electronic shot noise is oftentimes calculated based on a constant (energy independent) transmission probability, a good approximation at low temperatures and under a small bias voltage. Here, we generalize these investigations to far from equilibrium settings by evalua…
We study charge transport through $N$-lead junctions ($N\geq 3$) of spinless Luttinger liquid wires with bias voltages applied to Fermi-liquid reservoirs. In particular, we consider a Y junction, which is a setup characteristic of the tunneling experiment. In this setup, the strength of electron-electron interactions in one of the arms ("tunneling tip") is different from that in the other two arms (which form together the "main wire"). For a generic single-particle $S$ matrix of the junction, we find that the bias voltage $V$ applied---even symmetrically---to the main wire generates a current …
We investigate the behavior of a Josephson junction consisting of a ferromagnetic insulator-superconductor (FI-S) bilayer tunnel-coupled to a superconducting electrode. We show that the Josephson coupling in the structure is strenghtened by the presence of the spin-splitting field induced in the FI-S bilayer. Such strenghtening manifests itself as an increase of the critical current $I_c$ with the amplitude of the exchange field. Furthermore, the effect can be strongly enhanced if the junction is taken out of equilibrium by a temperature bias. We propose a realistic setup to assess experimenta…
Spin polarized current may transfer angular momentum to a ferromagnet, resulting in a spin-torque phenomenon. At the same time the shot noise, associated with the current, leads to a non-equilibrium stochastic force acting on the ferromagnet. We derive stochastic version of Landau-Lifshitz-Gilbert equation for a magnetization of a ''free'' ferromagnetic layer in contact with a ''fixed'' ferromagnet. We solve the corresponding Fokker-Planck equation and show that the non-equilibrium noise yields to a non-monotonous dependence of the precession spectrum linewidth on the current.
The renormalization of conductances in a Y junction of spinless Luttinger-liquid wires additionally coupled to acoustic longitudinal phonons is investigated in fermionic representation. This system corresponds to geometry of a tunneling experiment and exhibits the interplay between the Coulomb repulsion and the attractive retarded interaction mediated by phonons. The retardation effects related to the propagation of phonons through the junction with arbitrary transmission and reflection amplitudes are taken into account. The appearing logarithmic corrections to conductances of the junction are…
Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In this paper, we report a classical molecular dynamics study of the equilibrium structural arrangement of water molecules confined in a multiply connected carbon nanotube (MCCNT) containing two Y-junctions. We investigate the structural arrangement of the water molecules in the MCCNT in terms of the density of water molecules and the average number of hydrogen …
We consider a biased molecular junction subjected to external time-dependent electromagnetic field. The field for two typical junction geometries (bowtie antennas and metal nanospheres) is calculated within finite-difference time-domain technique. Time-dependent transport and optical response of the junctions is calculated within non-equilibrium Green's function approach expressed in a form convenient for description of multi-level systems. We present numerical results for a two-level (HOMO-LUMO) model, and discuss influence of localized surface plasmon polariton modes on transport.
