Interactions between oppositely-charged vs. those between like-charged species in crystal of aminoacetonitrile picrate: a charge density investigation

Energy and charge aspects of two types of ion association - between oppositely-charged and between like-charged species - were quantified using the topological analysis of the electron density function derived from the low-temperature X-ray diffraction experiment for a crystal of aminoacetonitrile picrate (sp. gr. Cmca, Z = 8, R = 0.0187), providing an experimental evidence of their ``equal rights'' in crystal packing formation.

Spectroscopic Characterization and Modeling of Quadrupolar Charge-Transfer Dyes with Bulky Substituents

Joint experimental and theoretical work is presented on two quadrupolar D-pi-A-pi-D chromophores characterized by the same bulky donor (D) group and two different central cores. The first chromophore, a newly synthesized species with a malononitrile-based acceptor (A) group, has a V-shaped structure that makes its absorption spectrum very broad, covering most of the visible region. The second chromophore has a squaraine-based core and therefore a linear structure, as also evinced from its absorption spectra. Both chromophores show an anomalous red shift of the absorption band upon increasing solvent polarity, a feature that is ascribed to the large, bulky structure of the moleCules. For these molecules, the basic description of polar solvation in terms of a uniform reaction field fails. Indeed, a simple extension of the model to account for two independent reaction fields associated with the two molecular arms quantitatively reproduces the observed linear absorption and fluorescence as well as fluorescence anisotropy spectra, fully rationalizing their nontrivial dependence on solvent polarity. The model derived from the analysis of linear spectra is adopted to predict nonlinear spectra and specifically hyper-Rayleigh scattering and two-photon absorption spectra. In polar solvents, the V-shaped chromophore is predicted to have a large HRS response in a wide spectral region (approximately 600-1300 nm). Anomalously large and largely solvent-dependent HRS responses for the linear chromophores are ascribed to symmetry lowering induced by polar solvation and amplified in this bulky system by the presence of two reaction fields.

Effect of charge asymmetry and charge screening on structure of superlattices formed by oppositely charged colloidal particles

Colloidal suspensions made up of oppositely charged particles have been shown to self-assemble into substitutionally ordered superlattices. For a given colloidal suspension, the structure of the superlattice formed from self-assembly depends on its composition, charges on the particles, and charge screening. In this study we have computed the pressure-composition phase diagrams of colloidal suspensions made up of binary mixtures of equal sized and oppositely charged particles interacting via hard core Yukawa potential for varying values of charge screening and charge asymmetry. The systems are studied under conditions where the thermal energy is equal or greater in magnitude to the contact energy of the particles and the Debye screening length is smaller than the size of the particles. Our studies show that charge asymmetry has a significant effect on the ability of colloidal suspensions to form substitutionally ordered superlattices. Slight deviations of the charges from the stoichiometric ratio are found to drastically reduce the thermodynamic stability of substitutionally ordered superlattices. These studies also show that for equal-sized particles, there is an optimum amount of charge screening that favors the formation of substitutionally ordered superlattices. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.3700226]

A Simple Charge Model for Symmetric Double-Gate MOSFETs Adapted to Gate-Oxide-Thickness Asymmetry

Surface-potential-based compact charge models for symmetric double-gate metal-oxide-semiconductor field-effect transistors (SDG-MOSFETs) are based on the fundamental assumption of having equal oxide thicknesses for both gates. However, for practical devices, there will always be some amount of asymmetry between the gate oxide thicknesses due to process variations and uncertainties, which can affect device performance significantly. In this paper, we propose a simple surface-potential-based charge model, which is applicable for tied double-gate MOSFETs having same gate work function but could have any difference in gate oxide thickness. The proposed model utilizes the unique so-far-unexplored quasi-linear relationship between the surface potentials along the channel. In this model, the terminal charges could be computed by basic arithmetic operations from the surface potentials and applied biases, and thus, it could be implemented in any circuit simulator very easily and extendable to short-channel devices. We also propose a simple physics-based perturbation technique by which the surface potentials of an asymmetric device could be obtained just by solving the input voltage equation of SDG devices for small asymmetry cases. The proposed model, which shows excellent agreement with numerical and TCAD simulations, is implemented in a professional circuit simulator through the Verilog-A interface and demonstrated for a 101-stage ring oscillator simulation. It is also shown that the proposed model preserves the source/drain symmetry, which is essential for RF circuit design.

Finite Element Method For A Nonlocal Problem Of Kirchhoff Type

The nonlocal term in the nonlinear equations of Kirchhoff type causes difficulties when the equation is solved numerically by using the Newton-Raphson method. This is because the Jacobian of the Newton-Raphson method is full. In this article, the finite element system is replaced by an equivalent system for which the Jacobian is sparse. We derive quasi-optimal error estimates for the finite element method and demonstrate the results with numerical experiments.

Longitudinal Magnetic Field Effect on Nonlocal Ultrasonic Vibration Analysis of Single-Walled Carbon Nanotubes Based on Wave Propagation Approach

This paper studies the effect of longitudinal magnetic field on ultrasonic vibration in single walled carbon nanotubes (CNTs) based on nonlocal continuum medium theory. Governing partial differential equations of CNTs are derived by considering the Lorentz magnetic forces applied on CNTs induced by a longitudinal magnetic field through Maxwell equations. The vibration characteristics of CNTs under a longitudinal magnetic field are obtained by solving the governing equations via wave propagation approach. The effects of longitudinal magnetic field on vibration of CNTs are discussed through numerical experiments. The present analysis show that vibration frequencies of CNTs drops dramatically in the presence of the magnetic field for various circumferential wavenumbers. Such effect is also observed for various boundary conditions of the CNT. New features for the effect of longitudinal magnetic field on ultrasonic vibration of CNTs, presented in this paper are useful in the design of nano-drive device, nano-oscillator and actuators and nano-electron technology, where carbon nanotubes act as basic elements.

Low temperature charge transport and microwave absorption of carbon coated iron nanoparticles-polymer composite films

In this paper, the low temperature electrical conductivity and microwave absorption properties of carbon coated iron nanoparticles-polyvinyl chloride composite films are investigated for different filler fractions. The filler particles are prepared by the pyrolysis of ferrocene at 980 degrees C and embedded in polyvinyl chloride matrix. The high resolution transmission electron micrographs of the filler material have shown a 5 nm thin layer graphitic carbon covering over iron particles. The room temperature electrical conductivity of the composite film changes by 10 orders of magnitude with the increase of filler concentration. A percolation threshold of 2.2 and an electromagnetic interference shielding efficiency (EMI SE) of similar to 18.6 dB in 26.5-40 GHz range are observed for 50 wt% loading. The charge transport follows three dimensional variable range hopping conduction. (C) 2012 Elsevier Ltd. All rights reserved.

Wave propagation in single-walled carbon nanotube under longitudinal magnetic field using nonlocal Euler-Bernoulli beam theory

In the present work, the effect of longitudinal magnetic field on wave dispersion characteristics of equivalent continuum structure (ECS) of single-walled carbon nanotubes (SWCNT) embedded in elastic medium is studied. The ECS is modelled as an Euler-Bernoulli beam. The chemical bonds between a SWCNT and the elastic medium are assumed to be formed. The elastic matrix is described by Pasternak foundation model, which accounts for both normal pressure and the transverse shear deformation. The governing equations of motion for the ECS of SWCNT under a longitudinal magnetic field are derived by considering the Lorentz magnetic force obtained from Maxwell's relations within the frame work of nonlocal elasticity theory. The wave propagation analysis is performed using spectral analysis. The results obtained show that the velocity of flexural waves in SWCNTs increases with the increase of longitudinal magnetic field exerted on it in the frequency range: 0-20 THz. The present analysis also shows that the flexural wave dispersion in the ECS of SWCNT obtained by local and nonlocal elasticity theories differ. It is found that the nonlocality reduces the wave velocity irrespective of the presence of the magnetic field and does not influences it in the higher frequency region. Further it is found that the presence of elastic matrix introduces the frequency band gap in flexural wave mode. The band gap in the flexural wave is found to independent of strength of the longitudinal magnetic field. (C) 2011 Elsevier Inc. All rights reserved.

Piecewise Linearization Technique for Compact Charge Modeling of Independent DG MOSFET

Charge linearization techniques have been used over the years in advanced compact models for bulk and double-gate MOSFETs in order to approximate the position along the channel as a quadratic function of the surface potential (or inversion charge densities) so that the terminal charges can be expressed as a compact closed-form function of source and drain end surface potentials (or inversion charge densities). In this paper, in case of the independent double-gate MOSFETs, we show that the same technique could be used to model the terminal charges quite accurately only when the 1-D Poisson solution along the channel is fully hyperbolic in nature or the effective gate voltages are same. However, for other bias conditions, it leads to significant error in terminal charge computation. We further demonstrate that the amount of nonlinearity that prevails between the surface potentials along the channel actually dictates if the conventional charge linearization technique could be applied for a particular bias condition or not. Taking into account this nonlinearity, we propose a compact charge model, which is based on a novel piecewise linearization technique and shows excellent agreement with numerical and Technology Computer-Aided Design (TCAD) simulations for all bias conditions and also preserves the source/drain symmetry which is essential for Radio Frequency (RF) circuit design. The model is implemented in a professional circuit simulator through Verilog-A, and simulation examples for different circuits verify good model convergence.

Charge order suppression, emergence of ferromagnetism and absence of exchange bias effect in Bi0.25Ca0.75MnO3 nanoparticles: Electron paramagnetic resonance and magnetization studies

We report the results of magnetization and electron paramagnetic resonance (EPR) studies on nanoparticles (average diameter similar to 30 nm) of Bi0.25Ca0.75MnO3 (BCMO) and compare them with the results on bulk BCMO. The nanoparticles were prepared using the nonaqueous sol-gel technique and characterized by XRD and TEM analysis. Magnetization measurements were carried out with a commercial physical property measurement system (PPMS). While the bulk BCMO exhibits a charge ordering transition at similar to 230 K and an antiferromagnetic (AFM) transition at similar to 130 K, in the nanoparticles, the CO phase is seen to have disappeared and a transition to a ferromagnetic (FM) state is observed at T-c similar to 120 K. However, interestingly, the exchange bias effect observed in other nanomanganite ferromagnets is absent in BCMO nanoparticles. EPR measurements were carried out in the X-band between 8 and 300 K. Lineshape fitting to a Lorentzian with two terms (accounting for both the clockwise and anticlockwise rotations of the microwave field) was employed to obtain the relevant EPR parameters as functions of temperature. The results confirm the occurrence of ferromagnetism in the nanoparticles of BCMO. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4730612]

Nonlocal continuum mechanics formulation for axial, flexural, shear and contraction coupled wave propagation in single walled carbon nanotubes

This paper presents the effect of nonlocal scaling parameter on the coupled i.e., axial, flexural, shear and contraction, wave propagation in single-walled carbon nanotubes (SWCNTs). The axial and transverse motion of SWCNT is modeled based on first order shear deformation theory (FSDT) and thickness contraction. The governing equations are derived based on nonlocal constitutive relations and the wave dispersion analysis is also carried out. The studies shows that the nonlocal scale parameter introduces certain band gap region in all wave modes where no wave propagation occurs. This is manifested in the wavenumber plots as the region where the wavenumber tends to infinite or wave speed tends to zero. The frequency at which this phenomenon occurs is called the escape frequency. Explicit expressions are derived for cut-off and escape frequencies of all waves in SWCNT. It is also shown that the cut-off frequencies of shear and contraction mode are independent of the nonlocal scale parameter. The results provided in this article are new and are useful guidance for the study and design of the next generation of nanodevices that make use of the coupled wave propagation properties of single-walled carbon nanotubes.

Thermal vibration analysis of orthotropic nanoplates based on nonlocal continuum mechanics

This paper presents the thermal vibration analysis of orthotropic nanoplates such as graphene, using the two variable refined plate theory and nonlocal continuum mechanics for small scale effects. The nanoplate is modeled based on two variable refined plate theory and the axial stress caused by the thermal effects is also considered. The two variable refined plate theory takes account of transverse shear effects and parabolic distribution of the transverse shear strains through the thickness of the plate, hence it is unnecessary to use shear correction factors. Nonlocal governing equations of motion for the nanoplate are derived from the principle of virtual displacements. The closed form solution for thermal-vibration frequencies of a simply supported rectangular nanoplate has been obtained by using Navier's method of solution. Numerical results obtained by the present theory are compared with available solutions in the literature and the molecular dynamics results. The influences of the small scale coefficient, the room or low temperature, the high temparature, the half wave number and the aspect ratio of nanoplate on the natural frequencies are considered and discussed in detail. It can be concluded that the present theory, which does not require shear correction factor, is not only simple but also comparable to the first-order and higher order shear deformation theory. The present analysis results can be used for the design of the next generation of nanodevices that make use of the thermal vibration properties of the nanoplates. (C) 2012 Elsevier B.V. All rights reserved.

Charge transport in functionalized multi-wall carbon nanotube-Nafion composite

The charge transport in sulfonated multi-wall carbon nanotube (sMWNT)-Nafion composite is reported. The scanning electron microscope images of the composite, at 1 and 10 wt % of sMWNT, show that the nanotubes are well dispersed in polymer matrix, with conductivity values of 0.005 and 3.2 S/cm, respectively; and the percolation threshold is nearly 0.42 wt. %. The exponent (∼0.25) of the temperature dependence of conductivity in both samples indicates Mott's variable range hopping (VRH) transport. The conductance in 1 wt. % sample increases by three orders of magnitude at high electric-fields, consistent with VRH model. The negative magnetoresistance in 10 wt. % sample is attributed to the forward interference scattering mechanism in VRH transport. The ac conductance in 1 wt. % sample is expressed by σ(ω)∝ωs, and the temperature dependence of s follows the correlated barrier hopping model.

MODELING HETEROSTRUCTURES WITH SCHRODINGER-POISSON-NAVIER ITERATIVE SCHEMES, EFFECT OF CARRIER CHARGE, AND INFLUENCE OF ELECTROMECHANICAL COUPLING

This paper presents a detailed investigation of the erects of piezoelectricity, spontaneous polarization and charge density on the electronic states and the quasi-Fermi level energy in wurtzite-type semiconductor heterojunctions. This has required a full solution to the coupled Schrodinger-Poisson-Navier model, as a generalization of earlier work on the Schrodinger-Poisson problem. Finite-element-based simulations have been performed on a A1N/GaN quantum well by using both one-step calculation as well as the self-consistent iterative scheme. Results have been provided for field distributions corresponding to cases with zero-displacement boundary conditions and also stress-free boundary conditions. It has been further demonstrated by using four case study examples that a complete self-consistent coupling of electromechanical fields is essential to accurately capture the electromechanical fields and electronic wavefunctions. We have demonstrated that electronic energies can change up to approximately 0.5 eV when comparing partial and complete coupling of electromechanical fields. Similarly, wavefunctions are significantly altered when following a self-consistent procedure as opposed to the partial-coupling case usually considered in literature. Hence, a complete self-consistent procedure is necessary when addressing problems requiring more accurate results on optoelectronic properties of low-dimensional nanostructures compared to those obtainable with conventional methodologies.

Nonlocal continuum mechanics based ultrasonic flexural wave dispersion characteristics of a monolayer graphene embedded in polymer matrix

Wave propagation in graphene sheet embedded in elastic medium (polymer matrix) has been a topic of great interest in nanomechanics of graphene sheets, where the equivalent continuum models are widely used. In this manuscript, we examined this issue by incorporating the nonlocal theory into the classical plate model. The influence of the nonlocal scale effects has been investigated in detail. The results are qualitatively different from those obtained based on the local/classical plate theory and thus, are important for the development of monolayer graphene-based nanodevices. In the present work, the graphene sheet is modeled as an isotropic plate of one-atom thick. The chemical bonds are assumed to be formed between the graphene sheet and the elastic medium. The polymer matrix is described by a Pasternak foundation model, which accounts for both normal pressure and the transverse shear deformation of the surrounding elastic medium. When the shear effects are neglected, the model reduces to Winkler foundation model. The normal pressure or Winkler elastic foundation parameter is approximated as a series of closely spaced, mutually independent, vertical linear elastic springs where the foundation modulus is assumed equivalent to stiffness of the springs. For this model, the nonlocal governing differential equations of motion are derived from the minimization of the total potential energy of the entire system. An ultrasonic type of flexural wave propagation model is also derived and the results of the wave dispersion analysis are shown for both local and nonlocal elasticity calculations. From this analysis we show that the elastic matrix highly affects the flexural wave mode and it rapidly increases the frequency band gap of flexural mode. The flexural wavenumbers obtained from nonlocal elasticity calculations are higher than the local elasticity calculations. The corresponding wave group speeds are smaller in nonlocal calculation as compared to local elasticity calculation. The effect of y-directional wavenumber (eta(q)) on the spectrum and dispersion relations of the graphene embedded in polymer matrix is also observed. We also show that the cut-off frequencies of flexural wave mode depends not only on the y-direction wavenumber but also on nonlocal scaling parameter (e(0)a). The effect of eta(q) and e(0)a on the cut-off frequency variation is also captured for the cases of with and without elastic matrix effect. For a given nanostructure, nonlocal small scale coefficient can be obtained by matching the results from molecular dynamics (MD) simulations and the nonlocal elasticity calculations. At that value of the nonlocal scale coefficient, the waves will propagate in the nanostructure at that cut-off frequency. In the present paper, different values of e(0)a are used. One can get the exact e(0)a for a given graphene sheet by matching the MD simulation results of graphene with the results presented in this article. (c) 2012 Elsevier Ltd. All rights reserved.