Showing papers on "Charge density published in 2008"

Electric field control of the LaAlO3/SrTiO3 interface ground state.

Abstract: Interfaces between complex oxides are emerging as one of the most interesting systems in condensed matter physics. In this special setting, in which translational symmetry is artificially broken, a variety of new and unusual electronic phases can be promoted. Theoretical studies predict complex phase diagrams and suggest the key role of the charge carrier density in determining the systems' ground states. A particularly fascinating system is the conducting interface between the band insulators LaAlO(3) and SrTiO(3) (ref. 3). Recently two possible ground states have been experimentally identified: a magnetic state and a two-dimensional superconducting condensate. Here we use the electric field effect to explore the phase diagram of the system. The electrostatic tuning of the carrier density allows an on/off switching of superconductivity and drives a quantum phase transition between a two-dimensional superconducting state and an insulating state. Analyses of the magnetotransport properties in the insulating state are consistent with weak localization and do not provide evidence for magnetism. The electric field control of superconductivity demonstrated here opens the way to the development of new mesoscopic superconducting circuits.

Experimental determination of the rate law for charge carrier decay in a polythiophene: Fullerene solar cell

Abstract: We use transient photovoltage and differential charging experiments, complemented by transient absorption data, to determine charge carrier lifetimes and densities in a poly(3-hexylthiophene): methanofullerene solar cell at Voc as a function of white light-bias intensity. For a typical device, the charge carrier decay dynamics are observed to exhibit an approximately third order dependence on charge density (dn∕dt∝n3).

Silicon surface passivation by atomic layer deposited Al2O3

Abstract: Thin Al2O3 films with a thickness of 7–30 nm synthesized by plasma-assisted atomic layer deposition (ALD) were used for surface passivation of crystalline silicon (c-Si) of different doping concentrations. The level of surface passivation in this study was determined by techniques based on photoconductance, photoluminescence, and infrared emission. Effective surface recombination velocities of 2 and 6 cm/s were obtained on 1.9 Ω cm n-type and 2.0 Ω cm p-type c-Si, respectively. An effective surface recombination velocity below 1 cm/s was unambiguously obtained for nearly intrinsic c-Si passivated by Al2O3. A high density of negative fixed charges was detected in the Al2O3 films and its impact on the level of surface passivation was demonstrated experimentally. The negative fixed charge density results in a flat injection level dependence of the effective lifetime on p-type c-Si and explains the excellent passivation of highly B-doped c-Si by Al2O3. Furthermore, a brief comparison is presented between the ...

Evidence of the role of contacts on the observed electron-hole asymmetry in graphene

Abstract: We perform electrical transport measurements in graphene with several sample geometries. In particular, we design ``invasive'' probes crossing the whole graphene sheet as well as ``external'' probes connected through graphene side arms. The four-probe conductance measured between external probes varies linearly with charge density and is symmetric between electron and hole types of carriers. In contrast measurements with invasive probes give a strong electron-hole asymmetry and a sublinear conductance as a function of density. By comparing various geometries and types of contact metal, we show that these two observations are due to transport properties of the metal/graphene interface. The asymmetry originates from the pinning of the charge density below the metal, which thereby forms a $p\text{\ensuremath{-}}n$ or $p\text{\ensuremath{-}}p$ junction, depending on the polarity of the carriers in the bulk graphene sheet. Our results also explain part of the sublinearity observed in conductance as a function of density in a large number of experiments on graphene, which has generally been attributed to short-range scattering only.

Transient Electronic Structure and Melting of a Charge Density Wave in TbTe3

Abstract: Obtaining insight into microscopic cooperative effects is a fascinating topic in condensed matter research because, through self-coordination and collectivity, they can lead to instabilities with macroscopic impacts like phase transitions. We used femtosecond time- and angle-resolved photoelectron spectroscopy (trARPES) to optically pump and probe TbTe3, an excellent model system with which to study these effects. We drove a transient charge density wave melting, excited collective vibrations in TbTe3, and observed them through their time-, frequency-, and momentum-dependent influence on the electronic structure. We were able to identify the role of the observed collective vibration in the transition and to document the transition in real time. The information that we demonstrate as being accessible with trARPES will greatly enhance the understanding of all materials exhibiting collective phenomena.

Linked reactivity at mineral-water interfaces through bulk crystal conduction.

Abstract: The semiconducting properties of a wide range of minerals are often ignored in the study of their interfacial geochemical behavior. We show that surface-specific charge density accumulation reactions combined with bulk charge carrier diffusivity create conditions under which interfacial electron transfer reactions at one surface couple with those at another via current flow through the crystal bulk. Specifically, we observed that a chemically induced surface potential gradient across hematite (α-Fe 2 O 3 ) crystals is sufficiently high and the bulk electrical resistivity sufficiently low that dissolution of edge surfaces is linked to simultaneous growth of the crystallographically distinct (001) basal plane. The apparent importance of bulk crystal conduction is likely to be generalizable to a host of naturally abundant semiconducting minerals playing varied key roles in soils, sediments, and the atmosphere.

Relativistic nuclear energy density functionals: Adjusting parameters to binding energies

Abstract: We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as well as intermediate- and long-range dynamics, are encoded in the medium (nucleon-density) dependence of the strength functionals of an effective interaction Lagrangian. Guided by the density dependence of microscopic nucleon self-energies in nuclear matter, a phenomenological ansatz for the density-dependent coupling functionals is accurately determined in self-consistent mean-field calculations of binding energies of a large set of axially deformed nuclei. The relationship between the nuclear matter volume, surface, and symmetry energies and the corresponding predictions for nuclear masses is analyzed in detail. The resulting best-fit parametrization of the nuclear energy density functional is further tested in calculations of properties of spherical and deformed medium-heavy and heavy nuclei, including binding energies, charge radii, deformation parameters, neutron skin thickness, and excitation energies of giant multipole resonances.

Dust acoustic solitons in plasmas with kappa-distributed electrons and/or ions

Abstract: An investigation into both small and large amplitude dust acoustic solitary waves in dusty plasmas with cold negative dust grains and kappa-distributed ions and/or electrons is discussed. Existence conditions for the arbitrary amplitude case are found in an appropriate parameter space, viz., an effective Mach number of the structure speed and the fraction of the charge density that resides with the free electrons, expressed in terms of the ion density. Results indicate that the kappa distribution has only a quantitative, not a qualitative effect on the existence domains and only negative potential solitons exist regardless of whether the electrons or the ions, or both, have a kappa distribution. Despite a wide-ranging search, we have not found double layers in such a plasma. In the case of positive dust, an equivalent set of results holds.

Charge self-regulation upon changing the oxidation state of transition metals in insulators.

Abstract: Transition-metal atoms embedded in an ionic or semiconducting crystal can exist in various oxidation states that have distinct signatures in X-ray photoemission spectroscopy and 'ionic radii' which vary with the oxidation state of the atom. These oxidation states are often tacitly associated with a physical ionization of the transition-metal atoms--that is, a literal transfer of charge to or from the atoms. Physical models have been founded on this charge-transfer paradigm, but first-principles quantum mechanical calculations show only negligible changes in the local transition-metal charge as the oxidation state is altered. Here we explain this peculiar tendency of transition-metal atoms to maintain a constant local charge under external perturbations in terms of an inherent, homeostasis-like negative feedback. We show that signatures of oxidation states and multivalence--such as X-ray photoemission core-level shifts, ionic radii and variations in local magnetization--that have often been interpreted as literal charge transfer are instead a consequence of the negative-feedback charge regulation.

Molecular Structure and Dynamics in Thin Water Films at the Silica and Graphite Surfaces

Abstract: The structure and dynamic properties of interfacial water at the graphite and silica solid surfaces were investigated using molecular dynamics simulations. The effect of surface properties on the characteristics of interfacial water was quantified by computing density profiles, radial distribution functions, surface density distributions, orientation order parameters, and residence and reorientation correlation functions. In brief, our results show that the surface roughness, chemical heterogeneity, and surface heterogeneous charge distribution affect the structural and dynamic properties of the interfacial water molecules, as well as their rate of exchange with bulk water. Most importantly, our results indicate the formation of two distinct water layers at the SiO2 surface covered by a large density of hydroxyl groups. Further analysis of the data suggests a highly confined first layer where the water molecules assume preferential hydrogen-down orientation and a second layer whose behavior and characteri...

The development of a high-performance perfluorinated polymer electret and its application to micro power generation

Abstract: Recently, micro power generation using electrets has attracted much attention due to its large power output at a low frequency range. Since the theoretical power output is proportional to the square of the surface charge density of the electret, the development of a high-performance electret is required. In the present study, it is shown that the surface charge density of a CYTOP electret is significantly improved by the addition of terminal groups. Based on this fact, a novel high-performance polymer electret has been developed by doping a silane-coupling reagent into the polymer. A series of measurements of surface potential and TSD (thermally stimulated discharge) spectra was made for various CYTOP films prepared with different silane-coupling reagent concentrations. It is found that the surface charge density, charge stability and thermal resistibility of electric charges are markedly improved by the doping. A surface charge density of 1.5 mC cm−2, which is three times larger than that of Teflon AF, has been obtained on a 15 µm thick film. In addition, the thermal stability of the CYTOP electret is superior to that of Teflon AF. Power generation experiment is also performed using the patterned CYTOP electret of 20 × 20 mm2. At a low seismic frequency of 20 Hz, 0.7 mW power generation has been accomplished, which is about 2.5 times higher than our previous result.

Charge extraction analysis of charge carrier densities in a polythiophene/fullerene solar cell: Analysis of the origin of the device dark current

Abstract: We demonstrate the use of a simple charge extraction measurement to determine the charge carrier densities n in annealed poly(3-hexylthiophene):methanofullerene solar cells under operating conditions. By applying charge extraction to the device under forward bias in the dark (Jdark), we find Jdark∝n2.6. This dependence on charge density is the same as that we find for bimolecular recombination losses observed in such devices under irradiation at open circuit, suggesting that the dark current originates from bimolecular recombination at the polymer/fullerene interface.

Shot Noise in Ballistic Graphene

Abstract: We have investigated shot noise in graphene field effect devices in the temperature range of 42-30 K at low frequency (f=600-850 MHz) We find that for our graphene samples with a large width over length ratio W/L, the Fano factor F reaches a maximum F ~ 1/3 at the Dirac point and that it decreases strongly with increasing charge density For smaller W/L, the Fano factor at Dirac point is significantly lower Our results are in good agreement with the theory describing that transport at the Dirac point in clean graphene arises from evanescent electronic states

The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model

Abstract: The Charge Distribution MUltiSite Ion Complexation or CD–MUSIC modeling approach is used to describe the chemical structure of carbonate mineral-aqueous solution interfaces. The new model extends existing surface complexation models of carbonate minerals, by including atomic scale information on the surface lattice and the adsorbed water layer. In principle, the model can account for variable proportions of face, edge and kink sites exposed at the mineral surface, and for the formation of inner- and outer-sphere surface complexes. The model is used to simulate the development of surface charges and surface potentials on divalent carbonate minerals as a function of the aqueous solution composition. A comparison of experimental data and model output indicates that the large variability in the observed pH trends of the surface potential for calcite may in part reflect variable degrees of thermodynamic disequilibrium between mineral, solution and, when present, gas phase during the experiments. Sample preparation and non-stoichiometric surfaces may introduce further artifacts that complicate the interpretation of electrokinetic and surface titration measurements carried out with carbonate mineral suspensions. The experimental artifacts, together with the high sensitivity of the model toward parameters describing hydrogen bridging and bond lengths at the mineral-water interface, currently limit the predictive application of the proposed CD–MUSIC model. The results of this study emphasize the need for internally consistent experimental data sets obtained with well-characterized mineral surfaces and in situ aqueous solution compositions (that is, determined during the charge or potential measurements), as well as for further molecular dynamic simulations of the carbonate mineral-water interface to better constrain the bond lengths and the number plus valence contribution of hydrogen bridges associated with different structural surface sites.

Electrokinetics in Nanochannels: Part I. Electric double layer overlap and channel-to-well equilibrium

Abstract: In this paper a new model is described for calculating the electric potential field in a long, thin nanochannel with overlapped electric double layers. Electrolyte concentration in the nanochannel is predicted self-consistently via equilibrium between ionic solution in the wells and within the nanochannel. Differently than published models that require detailed iterative numerical solutions of coupled differential equations, the framework presented here is self-consistent and predictions are obtained solving a simple one-dimensional integral. The derivation clearly shows that the electric potential field depends on three new parameters: the ratio of ion density in the channel to ion density in the wells; the ratio of free-charge density to bulk ion density within the channel; and a modified Debye–Huckel thickness, which is the relevant scale for shielding of surface net charge. For completeness, three wall–surface boundary conditions are analyzed: specified zeta-potential; specified surface net charge density; and charge regulation. Predictions of experimentally observable quantities based on the model proposed here, such as depth-averaged electroosmotic flow and net ionic current, are significantly different than results from previous overlapped electric double layer models. In this first paper of a series of two, predictions are presented where channel depth is varied at constant well concentration. Results show that under conditions of electric double layer overlap, electroosmosis contributes only a small fraction of the net ionic current, and that most of the measurable current is due to ionic conduction in conditions of increased counterion density in the nanochannel. In the second of this two-paper series, predictions are presented where well-concentration is varied and the channel depth is held constant, and the model described here is employed to study the dependence of ion mobility on ionic strength, and compare predictions to measurements of ionic current as a function of channel depth and ion density.

Size-Dependent Surface Charging of Nanoparticles

Abstract: Experimental interest in the possible curvature dependence of particle charging in electrolyte solutions is subjected to theoretical analysis. The corrected Debye-Huckel theory of surface complexation (CDH-SC) and Monte Carlo (MC) simulation are applied to investigate the dependence of surface charging of metal oxide nanoparticles on their size. Surface charge density versus pH curves for spherical metal oxide nanoparticles in the size range of 1-100 nm are calculated at various concentrations of a background electrolyte. The surface charge density of a nanoparticle is found to be highly size-dependent. As the particle diameter drops to below 10 nm there is considerable increase in the surface charge density as compared with the limiting values seen for particles larger than 20 nm. This increase in the surface charge density is due to the enhanced screening efficiency of the electrolyte solution around small nanoparticles, which is most prominent for particles of diameters less than 5 nm. For example, the surface charge densities calculated for 2 nm particles at 0.1 M concentration are very close to the values obtained for 100 nm particles at 1 M concentration. These predictions of the dependence of surface charge density on particle size by the CDH-SC theory are in very good agreement with the corresponding results obtained by the MC simulations. A shift in the pH value of the point of zero charge toward higher pH values is also seen with a decreasing particle size.

Effect of Structural Dynamics on Charge Transfer in DNA Hairpins

Abstract: We present a theoretical study of the positive charge transfer in stilbene-linked DNA hairpins containing only AT base pairs using a tight-binding model that includes a description of structural fluctuations. The parameters are the charge transfer integral between neighboring units and the site energies. Fluctuations in these parameters were studied by a combination of molecular dynamics simulations of the structural dynamics and density functional theory calculations of charge transfer integrals and orbital energies. The fluctuations in both parameters were found to be substantial and to occur on subpicosecond time scales. Tight-binding calculations of the dynamics of charge transfer show that for short DNA hairpins (<4 base pairs) the charge moves by a single-step superexchange mechanism with a relatively strong distance dependence. For longer hairpins, a crossover to a fluctuation-assisted incoherent mechanism was found. Analysis of the charge distribution during the charge transfer process indicates that for longer bridges substantial charge density builds up on the bridge, but this charge density is mostly confined to the adenine next to the hole donor. This is caused by the electrostatic interaction between the hole on the AT bridge and the negative charge on the hole donor. We conclude both that the relatively strong distance dependence for short bridges is mostly due to this electrostatic interaction and that structural fluctuations play a critical role in the charge transfer, especially for longer bridge lengths.

Space charge formation and its modified electric field under applied voltage reversal and temperature gradient in XLPE cable

Abstract: The results of space charge evolution in cross-linked polyethylene power cables under dc electrical field at a uniform temperature and during external voltage polarity reversal are presented in the paper. A mirror image charge distribution was observed in the steady state, but the pre-existing field altered the way in which the steady state charge distribution was formed from that obtaining when the cable was first polarized. Polarity reversing charge was generated in the middle of the insulation and moved towards the appropriate electrodes under the influence of a field in excess of the maximum applied field. Our results show that the mirror effect is a steady state effect that is due to cross-interface currents that depend only on the interface field and not its polarity. Measurements on cable sections with an elevated mean temperature and temperature gradient show that the interface currents are temperature dependent, and that differences between the activation energies of the interface and bulk currents can eliminate, and possibly even invert the polarity of the space charge distribution.

Magnetic behavior in zinc oxide zigzag nanoribbons.

Abstract: We use first principles calculations to investigate the magnetic properties of zinc oxide nanoribbons with zigzag-terminated edges. The polarized spin density of states is calculated as a function of the nanoribbons width and thickness. All nanoribbons formed by a single layer exhibit a magnetic behavior independently of the width. By analyzing the charge density and spin density, we determine that the oxygen-dominated edge exhibits unpaired spins. When the thickness of the ribbons is increased, a magnetic moment is observed only for specific thicknesses.

Nonlinear screening and ballistic transport in a graphene p-n junction.

Abstract: We study the charge density distribution, the electric field profile, and the resistance of an electrostatically created lateral p-n junction in graphene. We show that the electric field at the interface of the electron and hole regions is strongly enhanced due to limited screening capacity of Dirac quasiparticles. Accordingly, the junction resistance is lower than estimated in previous literature.

Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

Abstract: The magnetic and ferroelectric (FE) properties of TbMnO3 are investigated on the basis of relativistic density functional theory calculations. We show that, due to spin-orbit coupling, the spin-spiral plane of TbMnO3 can be either the bc or ab plane, but not the ac plane. As for the mechanism of FE polarization, our work reveals that the ‘‘pure electronic’’ model by Katsura, Nagaosa, and Balatsky is inadequate in predicting the absolute direction of FE polarization. Our work indicates that to determine the magnitude and the absolute direction of FE polarization in spin-spiral states, it is crucial to consider the displacements of the ions from their centrosymmetric positions. Recent studies on magnetic ferroelectric (FE) materials have shown that electric polarization can be significantly modified by the application of a magnetic field [1–7]. Perovskite TbMnO3 with a spin-spiral magnetic order is a prototypical multiferroic compound with a gigantic magnetoelectric effect [2]. Currently, there are two important issues concerning the FE polarization of TbMnO3. One concerns the origin of FE polarization. Model Hamiltonians studies of spin-spiral multiferroic compounds have provided two different pictures. In the Katsura-Nagaosa-Balatsky (KNB) model [5], the hybridization of electronic states induced by spin-orbit coupling (SOC) leads to a FE polarization of the charge density distribution even if the ions are not displaced from their centrosymmetric positions. In contrast, the model study by Sergienko and Dagotto [7] concluded that oxygen ion displacements from their centrosymmetric positions are essential for the FE polarization in multiferroic compounds [8]. When carried out with the ions kept at their centrosymmetric positions, density functional theory (DFT) calculations [9] for the spin-spiral states of LiCuVO4 predict FE polarizations that agree reasonably well in magnitude with experiment [10], which is in apparent support of the KNB model [5]. It is, therefore, important to check which model, the KNB or the ‘‘ion-displacement’’ model, is relevant for the FE polarization in TbMnO3. The other issue concerns the spin-spiral plane of TbMnO3. Under a magnetic field, the spin-spiral plane of TbMnO3 can be either the bc plane or the ab plane, but not the ac plane. To explain this observation, it is necessary to probe the magnetic anisotropy of the Mn 3 ion. The magnetic anisotropy of the Tb 3 ion might be also relevant for the magneto

Complex coacervation: A field theoretic simulation study of polyelectrolyte complexation

Abstract: Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors for the segment density and charge density are calculated and used to study the role of fluctuations in the electrostatic and chemical potential fields beyond the random phase approximation. We specifically focus on the role of charge density and molecular weight on the structure and complexation behavior of polycation-polyanion solutions. A demixing phase transition to form a “complex coacervate” is observed in strongly charged systems, and the corresponding spinodal and binodal boundaries of the phase diagram are investigated.

Charge dynamics in ionic polymer metal composites

Abstract: In this paper, we study the charge dynamics in ionic polymer metal composites (IPMCs) in response to a voltage difference applied across their electrodes. We use the Poisson–Nernst–Planck equations to model the time evolution of the electric potential and the concentration of mobile counterions. We present an analytical solution of the nonlinear initial-boundary value problem by using matched asymptotic expansions. We determine the charge and electric potential distributions as functions of time in the whole IPMC region. We show that in the bulk polymer region the IPMC is approximately electroneutral; in contrast, charge distribution boundary layers arise at the polymer-electrode interfaces. Prominent charge depletion and enrichment at the polymer-electrode interface are present even at moderately low input-voltage levels. We use the proposed analytical solution to derive a physics-based circuit model of IPMCs. The equivalent circuit comprises a linear resistor in series connection with a nonlinear capacitor. We derive closed-form expressions for the resistance and the capacitance by conducting a qualitative phase-plane analysis of the inner approximation of the asymptotic expansion. The circuit conductivity is independent of the IPMC dielectric constant and is proportional to the ion diffusivity; whereas, the capacitance is proportional to the square root of the dielectric constant and is independent of the diffusivity. The conductivity depends on the polymer thickness, while the capacitance is independent of it. The capacitance nonlinearity is extremely pronounced, and dramatic capacitance reduction is observed for moderately low voltage levels. We validate the proposed analytical solution along with the derived circuit model through extensive comparisons with finite element results available in the technical literature.

Structural, elastic, and electronic properties of Fe3C from first principles

Abstract: Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic constants were obtained by computing total energies or stresses as a function of applied strain. Furthermore, six of them were determined from the initial slopes of the calculated longitudinal and transverse acoustic phonon branches along the [100], [010], and [001] directions. The three methods agree well with each other; the calculated polycrystalline elastic moduli are also in good overall agreement with experiments. Our calculations indicate that Fe3C is mechanically stable. The experimentally observed high elastic anisotropy of Fe3C is also confirmed by our study. Based on electronic density of states and charge density distribution, the chemical bonding in Fe3C was analyzed and was found to exhibit a complex mixture of metallic, covalent, and ionic characters.

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

Abstract: A self-consistent band theory has been developed for electrochemical interfaces. The surface potential is adjustable by adding surface charge, and a counter charge distribution in the double layer is determined self-consistently using a modified Poisson−Boltzmann theory within a dielectric continuum model. We demonstrate a theory to predict, to useful accuracy, the reversible potentials for 34 acid or base aqueous phase reactions and 4 reactions that are key to understanding electrocatalysis by platinum in oxygen cathodes in fuel cells. We believe this theory will find many applications.

Ferromagnetic tendency at the surface of CE-type charge-ordered manganites

Abstract: Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally, the opposite effect has been recently observed-ferromagnetism appears in some nanosized manganites with a composition such that the antiferromagnetic charge-ordered CE state is observed in the bulk. A possible origin is the development of ferromagnetic correlations at the surface of these small systems. To clarify these puzzling experimental observations, we have studied the two-orbital double-exchange model near half doping, n = 0.5, using open boundary conditions to simulate the surface of either bulk or nanosized manganites. Considering the enhancement of surface charge density due to a possible AO termination (A = trivalent/divalent ion composite, O = oxygen), an unexpected surface phase-separated state emerges when the model is studied using Monte Carlo techniques on small clusters. This tendency suppresses the CE charge ordering and produces a weak ferromagnetic signal that could explain the experimental observations.

Determination of the Surface pK of Carboxylic- and Amine-Terminated Alkanethiols Using Surface Plasmon Resonance Spectroscopy

Abstract: When using self-assembled monolayers (SAMs) with ionizable functional groups, such as COOH and NH2, the dissociation constant (pKd) of the surface is an important property to know, since it defines the charge density of the surface for a given bulk solution pH. In this study, we developed a method using surface plasmon resonance (SPR) spectroscopy for the direct measurement of the pKd of a SAM surface by combining the ability of SPR to detect the change in mass concentration close to a surface and the shift in ion concentration over the surface as a function of surface charge density. This method was then applied to measure the pKd values of both COOH- and NH2-functionalized SAM surfaces using solutions of CsCl and NaBr salts, respectively, which provided pKd values of 7.4 and 6.5, respectively, based on the bulk solution pH. An analytical study was also performed to theoretically predict the shape of the SPR plots by calculating the excess mass of salt ions over a surface as a function of the difference ...

Empirical transverse charge densities in the nucleon and the nucleon-to-delta transition.

Abstract: Using only the current empirical information on the nucleon electromagnetic form factors we map out the transverse charge density in proton and neutron as viewed from a light front moving towards a transversely polarized nucleon. These charge densities are characterized by a dipole pattern, in addition to the monopole field corresponding with the unpolarized density. Furthermore, we use the latest empirical information on the $N\ensuremath{\rightarrow}\ensuremath{\Delta}$ transition form factors to map out the transition charge density which induces the $N\ensuremath{\rightarrow}\ensuremath{\Delta}$ excitation. This transition charge density in a transversely polarized $N$ and $\ensuremath{\Delta}$ contains both monopole, dipole and quadrupole patterns, the latter corresponding with a deformation of the $N$ and $\ensuremath{\Delta}$ charge distribution.

On the origin of the electrostatic potential difference at a liquid-vacuum interface

Abstract: The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an interface. The model posits that molecules are isotropically oriented and their charge density is Gaussian distributed. Molecules that have a charge density that is more negative toward their interior tend to give rise to a negative interface potential relative to the gaseous phase, while charge densities more positive toward their interior give rise to a positive interface potential. The interface potential for the model is compared to the interface potential computed from molecular dynamics simulations of the nonpolar vacuum-methane system and the polar vacuum-water interface system. The computed vacuum-methane interface potential from a molecular dynamics simulation (-220 mV) is captured with quantitative precision by the model. For the vacuum-water interface system, the model predicts a potential of -400 mV compared to -510 mV, calculated from a molecular dynamics simulation. The physical implications of this isotropic contribution to the interface potential is examined using the example of ion solvation in liquid methane.