A DFT+U study of the structures and reactivities of polar CeO_2(100) surfaces

Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 （100） surfaces as well as activities during catalytic CO oxidation. The stabilities of various CeO2 （100） termination structures are discussed, and calculated energetics are presented. The most stable Ce〇2 （100） surface was obtained by removing half the outermost full layer of oxygen and the surface stability was found to decrease as the exposed oxygen concentration was increased. Assessing the reaction pathways leading to different final products during CO oxidation over the most stable CeO2 （100） surface, we determined that the formation of carbonate species competed with CO2 desorption. However, during CO oxidation on the less stable CeO2 （100） surfaces having more exposed oxygen, the CO is evidently able to react with surface oxygen, leading to CO2 formation and desorption. The calculation results and electronic analyses reported herein also indicate that the characteristic Ce 4/ orbitals are directly involved in deter-mining the surface stabilities and reactivities.

Structural and physical properties of BiFeO_3 thin films epitaxially grown on SrTiO_3(001) and polar(111) surfaces

The influence of surface polarity on the structural properties of BiFeO3 （BFO） thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 （STO） （100） and polar （111） surfaces by oxygen plasma-assisted molecular beam epitaxy. It is shown that the crystal structure, surface morphology, and defect states of BFO films grown on STO substrates with nonpolar （001） or polar （111） surfaces perform very differently. BFO/STO （001）is a fully strained tetragonal phase with orientation relationship （001）[100]BFOII（001）[100]STO, while BFO/STO （111） is a rhombohedral phase. BFO/STO （111） has rougher surface morphology and less defect states, which results in reduced leakage current and lower dielectric loss. Moreover, BFO films on both STO （001） and STO （111） are direct band oxides with similar band gaps of 2.65 eV and 2.67 eV, respectively.

A linear-to-circular polarization converter based on I-shaped circular frequency selective surfaces

In this paper, a linear-to-circular polarization converter using a three-layer frequency selective surface based on Ishaped circular structure resonant is presented and investigated. Numerical simulations exhibit that when the normal ypolarized waves impinge on this device propagating towards ＋z direction, the two orthogonal components of the transmitted waves have a 90° phase difference as well as the nearly equal amplitudes at the resonant frequency of 7.04 GHz, which means that the left-hand circular polarization is realized in transmission. For validating the proposed design, a prototype which consists of 25 × 25 elements has been designed, manufactured and measured. The measured results are in good agreement with the simulated ones, showing that the polarization conversion transmission is over-3 dB in the frequency range of 5.22–8.08 GHz and the axial ratio is below 3 dB from 5.86 GHz to 7.34 GHz.

Effects of polar cortical cytoskeleton and unbalanced cortical surface tension on intercellular bridge thinning during cytokinesis

To probe the contributions of polar cortical cytoskeleton and the surface tension of daughter cells to intercellular bridge thinning dynamics during cytokinesis,we applied cytochalasin D（CD） or colchicine（COLC） in a highly localized manner to polar regions of dividing normal rat kidney（NRK） cells.We observed cellular morphological changes and analyzed the intercellular bridge thinning trajectories of dividing cells with different polar cortical characteristics.Global blebbistatin（BS） application was used to obtain cells losing active contractile force groups.Our results show that locally released CD or colchicine at the polar region caused inhibition of cytokinesis before ingression.Similar treatment at phases after ingression allowed completion of cytokinesis but dramatically influenced the trajectories of intercellular bridge thinning.Disturbing single polar cortical actin induced transformation of the intercellular bridge thinning process,and polar cortical tension controlled deformation time of intercellular bridges.Our study provides a feasible framework to induce and analyze the effects of local changes in mechanical properties of cellular components on single cellular cytokinesis.

Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

The electronic structure of （001） polar surface of cubic zirconia was studied by GGA（WC） approximation. We found the cubic lattice near （001） surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface.

Influences of surface and flexoelectric polarization on the effective anchoring energy in nematic liquid crystal

The physical effects on surface and flexoelectric polarization in a weak anchoring nematic liquid crystal cell are investigated systematically. We derive the analytic expressions of two effective anchoring energies for lower and upper substrates respectively as well as their effective anchoring strengths and corresponding tilt angles of effective easy direction.All of these quantities are relevant to the magnitudes of both two polarizations and the applied voltage U. Based on these expressions, the variations of effective anchoring strength and the tilt angle with the applied voltage are calculated for the fixed values of two polarizations. For an original weak anchoring hybrid aligned nematic cell, it may be equivalent to a planar cell for a small value of U and has a threshold voltage. The variation of reduced threshold voltage with reduced surface polarization strength is also calculated. The role of surface polarization is important without the adsorptive ions considered.

Photonic crystal fiber polarization filter with two large apertures coated with gold layers

A novel photonic crystal fiber（PCF） polarization filter is designed and fabricated; it consists of two large apertures coated with gold. The asymmetric structure separates the resonance position in the vertical direction well. Due to the metal layer covering, loss is greatly improved. Finite element method is applied for numerical simulation. The influences of varying gold thickness and varying the diameters and the center positions of the larger apertures on filtering performance are evaluated. Theory of coupling between surface plasma and core mode is introduced. By modulating the parameters, we realize a single polarization filter at 1.31 μm and 1.55 μm. The basal mode loss in the y direction can reach 1408.80 dB/cm at 1.31 μm and 1911.22 dB/cm at 1.55 μm respectively, but basal mode loss in the x direction is relatively small, 0.82 dB/cm and 1.87 dB/cm. In addition, two kinds of broadband polarization filters are proposed. If the fiber length is set to 200 μm,the extinction ratio is greater than 20 dB with width of 570 nm and 490 nm. The filter has simple structure and excellent performance.

A Slightly Modified Expression of the Polar Surface Area Applied to an Olfactory Study

The polar surface area of a molecule is currently defined as the surface sum over all polar atoms, primarily oxygen and nitrogen, also including their attached hydrogens (named PSA1 in the present study). Some authors also include sulfur and phosphor (PSA3). The slight modification suggested here is based on the fact that it is difficult to consider, on a theoretical point of view, hexavalent S and pentavalents N and P as polar atoms. Indeed, in these cases, all their peripheral electrons are involved in bondings. We propose to define PSA2 using the initial definition extended to O, S, N, P, with the exception of hexavalent S and pentavalents N and P. In order to test this hypothesis, the three expressions PSA1, PSA2 and PSA3 have been applied in a QSAR to a physiological phenomenon called comfort olfactory perceived intensity, for the human responses to 186 odorants (QSAR stands for Quantitative Structure Activity Relationship). The PSA2 expression has been selected as the more suitable, associated with two other molecular properties (molar refraction and Van der Waals molecular volume).

Surface Polarization Effects on Collapse Transition of Polyelectrolyte Brushes

Polyelectrolyte brushes(PEBs)are commonly used to modify surface that have attracted great research interest.The dielectric permittivity of the grafted surface is typically significantly different from that of solution,which results in surface polarization(SP)effect with a jump of electric field.It is thus important to study how SP alters the PEB’s structure and properties.In this work,the SP effects on PEB structure was studied using a statistical thermodynamic theory.The free energy functional to describe SP effect was constructed by using the image-charge method.Meanwhile,the electrostatic potential was solved from a modified Poisson-Boltzmann equation taking the ion solvation effect into consideration.In the absence of SP,the thickness of PEB exhibited a continuous collapse transition when decreasing the solvent quality.In the presence of SP,the collapse became a jump-like transition.Free energy analysis showed that the long-range Coulombic interaction dominated the transition because of the enhanced counterion condensation in the presence of SP.The theory provides an effective tool to study SP effect on PEBs,and the results explain the underlying physics in PEB collapse transition.

Linear polarization conversion of transmitted terahertz wave with double-layer meta-grating surfaces

In this Letter, we demonstrate a linear polarization conversion of transmitted terahertz wave with double-layer meta-grating surfaces, which integrated the frequency selectivity of a split ring resonator metasurface and the polarization selectivity of a metallic grating surface. Since the double-layer can reduce the loss, and the Fabry- Perot like resonant effect between the two layers can improve the conversion efficiency, this converter can rotate the incident y-polarized terahertz wave into an x-polarized transmitted wave with relatively low loss and high efficiency. Experimental results show that an average conversion efficiency exceeding 75% from 0.25 to 0.65 THz with the highest efficiency of 90% at 0.43 THz with onlv -2 dB loss has been achieved.

Spacelike Willmore surfaces in 4-dimensional Lorentzian space forms

Spacelike Willmore surfaces in 4-dimensional Lorentzian space forms, a topic in Lorentzian conformal geometry which parallels the theory of Willmore surfaces in S4, are studied in this paper. We define two kinds of transforms for such a surface, which produce the so-called left/right polar surfaces and the adjoint surfaces. These new surfaces are again conformal Willmore surfaces. For them the interesting duality theorem holds. As an application spacelike Willmore 2-spheres are classified. Finally we construct a family of homogeneous spacelike Willmore tori.

Surface-induced Microstructure and Performance Changes in P3HT Ultrathin Films

In this work,poly(3-hexylthiophene)(P3HT)ultrathin films(P3HT-T)were prepared by spin-coating a dilute P3HT solution(in a toluene:o-dichlorobenzene(Tol:ODCB)blend with a volume ratio of 80:20)with ultrasonication and the addition of the nucleating agent bicycle[2.2.1]heptane-2,3-dicarboxylic acid disodium salt(HPN-68L)on glass,Si wafers and indium tin oxide(ITO)substrates.The electrical and mechanical properties of the P3HT-T ultrathin films were investigated,and it was found that the conductivity and crack onset strain(COS)were simultaneously improved in comparison with those of the corresponding pristine P3HT film(P3HT-0,without ultrasonication and nucleating agent)on the same substrate,regardless of what substrate was used.Moreover,the conductivity of P3HT-T ultrathin films on different substrates was similar(varying from 3.7 S·cm^(-1)to 4.4 S·cm^(-1)),yet the COS increased from 97%to 138%by varying the substrate from a Si wafer to ITO.Combining grazing-incidence wide-angle X-ray diffraction(GIXRD),UV-visible(UV-Vis)spectroscopy and atomic force microscopy(AFM),we found that the solid order and crystallinity of the P3HT-T ultrathin film on the Si wafer are highest,followed by those on glass,and much lower on ITO.Finally,the surface energy and roughness of three substrates were investigated,and it was found that the polar component of the surface energyγp plays a critical role in determining the crystalline microstructures of P3HT ultrathin films on different substrates.Our work indicates that the P3HT ultrathin film can obviously improve the stretchability and simultaneously retain similar electrical performance when a suitable substrate is chosen.These findings offer a new direction for research on stretchable CP ultrathin films to facilitate future practical applications.

Electronic Properties of BaTiO3 （110） Polar Terminations

The band structures, electron, density differences, and surface energies of five different BaTiO3 （110） ter- minations were investigated by first-principles calculations. According to the calculated results of electron density differences, the bonding characteristics of these considered terminations were discussed. The computational results indicate that the BaTiO-terminated surface is metallic, while the 02-, O-, Ba- and TiO-terminated surfaces are all in- sulative. Furthermore, the computed surface energies suggest that for the considered terminations, the polarity com- pensation achieved through surface reconstruction or surface defect is more effective than by change in surface elec- tronic structure. The defected or reconstructed terminations predominate over cleavage and construction of BaTiO3 crystal along （110） direction.

Surface polarization enables high charge separation in TiO_(2) nanorod photoanode

Poor charge separation efficiency of semiconductors often stands in the way of photoelectrochemical (PEC) water splitting realization. In this report, a surface polarized TiO_(2) photoanode is obtained via −OH moiety decoration, which achieves a fundamentally improved charge separation efficiency of about 94% at 1.23 VRHE. Detailed data shows that these hydroxyls with electric dipoles polarize the surface, inducing substantial electric field in the surface region, and elevating band edges so as to form a homojunction within TiO_(2). Such serves as the direct driving force for the photogenerated charge separation and migration. Moreover, these hydroxyls also facilitate water oxidation kinetics. Without typical doping or cocatalyst, surface polarized TiO_(2) photoanode delivers a considerably increased photocurrent density of about 1.41 mA·cm^(−2) at 1.23 VRHE (AM 1.5 G) and a cathodic shift on onset potential over 200 mV. This report highlights new opportunities to modulate charge separation by surface polarization for the construction of robust photoanodes.

Electrostabilized homogeneous dispersion of boron nitride nanotubes in wide-range of solvents achieved by surface polarity modulation through pyridine attachment

Boron nitride nanotubes(BNNTs)show exceptional physical properties including high mechanical strength and thermal conductivity;however,their applications have been restricted due to limited dispersibility in processing solvents.Here,a novel BNNT dispersion method with exceptional dispersibility in a wide range of solvents has been demonstrated by surtace polarity modulation through short-molecule pyridine attachment.Nitrogen atoms in pyridine are selectively bonded to electron-deficient boron atoms of the BNNT surface through Lewis acid-base reaction,which changes the surface polarity of BNNTs from neutral to negative.Re-dispersing pyridine-attached BNNTs(Py-BNNTs)create a thick and stable electronic double layer(EDL),resulting in uniform dispersion of BNNTs in solvents with an exceptional solubility parameter range of 18.5-48 MPa^1/2.The uniform dispersion of BNNTs is maintained even after the mixing with diverse polymers.Finally,composites incorporating uniformly-distributed BNNTs have been realized,and extraordinary property enhancements have been observed.The thermal conductivity of 20 wt.%Py-BNNT/epoxy composite has been significantly improved by 69.6%and the tensile strength of 2 wt.%Py-BNNT/PVA has been dramatically improved by 75.3%.Our work demonstrates a simple and facile route to dispersing BNNTs in diverse solvents,consequently leading to selective utlization of BNNT dispersed solvents in various application fields.

A continuum theory of surface piezoelectricity for nanodielectrics

In this paper,a phenomenological continuum theory of surface piezoelectricity accounting for the linear superficial interplay between electricity and elasticity is formulated primarily for elastic dielectric materials.This theory is inspired by the physical idea that once completely relaxed,an insulating free dielectric surface will sustain a nontrivial spontaneous surface polarization in the normal direction together with a tangential self-equilibrated residual surface stress field.Under external loadings,the surface Helmholtz free energy density is identified as the characteristic function of such surfaces,with the in-plane strain tensor of surface and the surface free charge density as the independent state variables.New boundary conditions governing the surface piezoelectricity are derived through the variational method.The resulting concepts of charge-dependent surface stress and deformationdependent surface electric field reflect the linear electromechanical coupling behavior of nanodielectric surfaces.As an illustrative example,an infinite radially polarizable piezoelectric nanotube with both inner and outer surfaces grounded is investigated.The novel phenomenon of possible surface-induced polarity inversion is predicted for thin enough nanotubes.

Surface plasmon coupled fluorescence in deep-ultraviolet excitation by Kretschmann configuration

We report the experimental demonstration of fluorescence of CdSe quantum dots with surface plasmon excitation in deep-ultraviolet （deep-UV） region. Surface plasmon resonance in deep-UV is excited by aluminum thin film in the Kretschmann-Raether geometry. Considering the oxidation thickness of aluminum, the experimental results of incident angle dependence of reflectance show good agreement with Fresnel theory. Surface plasmon resonance with 19 nm-thick aluminum and 5 nm-thick almnina was excited at the incident angle of 48 degrees for 266 nm excitation. Fluorescence of CdSe quantum dots coated on this aluminum film was observed by the surface plasmon excitation.

Stratospheric Precursor of Non-Uniform Variation in Early Spring Surface Temperature over Eurasia

The stratospheric influences on the non-uniform variation in early spring（March–April,MA）surface temperature over Eurasia is investigated based on the ERA-Interim,NCEP-1,and NCEP-2 reanalysis data for the period1980–2016.A lead–lag correlation is found between preceding winter（December–February,DJF）stratospheric polar vortex displacements（SPVD）and the MA west–east seesaw pattern in surface temperature over Eurasia.Further analysis reveals that the East Asian jet stream may act as a bridge linking DJF SPVD and MA surface temperature over Eurasia.A positive change in SPVD is associated with a decelerated polar jet stream and an accelerated East Asian jet stream in the troposphere in DJF.The East Asian jet stream signal can persist into MA.As a result,anomalous southerly/northerly winds prevail over western/eastern Eurasia,accounting for the west–east surface temperature seesaw over Eurasia.

Electrochemical decolorization of dye wastewater by surface-activated boron-doped nanocrystalline diamond electrode

Complex organics contained in dye wastewater are difficult to degrade and often require electrochemical advanced oxidation processes（EAOPs） to treat it. Surface activation of the electrode used in such treatment is an important factor determining the success of the process.The performance of boron-doped nanocrystalline diamond（BD-NCD） film electrode for decolorization of Acid Yellow（AY-36） azo dye with respect to the surface activation by electrochemical polarization was studied. Anodic polarization found to be more suitable as electrode pretreatment compared to cathodic one. After anodic polarization, the originally H-terminated surface of BD-NCD was changed into O-terminated, making it more hydrophilic.Due to the oxidation of surface functional groups and some portion of sp2 carbon in the BD-NCD film during anodic polarization, the electrode was successfully being activated showing lower background current, wider potential window and considerably less surface activity compared to the non-polarized one. Consequently, electrooxidation（EO） capability of the anodically-polarized BD-NCD to degrade AY-36 dye was significantly enhanced, capable of nearly total decolorization and chemical oxygen demand（COD） removal even after several times of re-using. The BD-NCD film electrode favored acidic condition for the dye degradation; and the presence of chloride ion in the solution was found to be more advantageous than sulfate active species.

Corrosion property of copperized layer on Zr formed by double glow plasma surface alloying technique

Zr and its alloys have excellent mechanical properties as new structural material,but in specific application environment,its corrosion resistance still needs to be further explored.In this work,double glow plasma surface alloying technique was used for copperizing on pure Zr surface.Besides,X-ray diffraction（XRD）,scanning electron microscope（SEM） and energy dispersion spectrum（EDS） were employed to characterize the samples.Furthermore,research was also conducted on the polarization curve of the samples in different solutions.Copperizing on surface can improve corrosion resistance of pure Zr in 3.5 % Na Cl and 0.5 moláL-1Na OH solutions.Especially in 0.5 moláL-1Na OH solution,the corrosion resistance can achieve significant improvement.However,copperizing has no influence on the improvement of corrosion resistance of pure Zr in 0.5 moláL-1H2SO4 solution.The results may provide new insight into way for improving the corrosion property of zirconium alloys.