Search results for "Valence"

VEH electronic band structure of poly(phenylsilane)

1993

Abstract The electronic structure of all-trans syndiotactic and isotactic poly(phenylsilane) has been calculated using the valence effective Hamiltonian (VEH) method. The effects of attachment of the phenyl group on the electronic properties of polysilane are analysed in detail. The VEH results show a decrease of ionization potential and an increase of electron affinity which determine an important reduction of the bandgap. These features are correlated with σ−π and σ ∗ −π ∗ interactions between the silicon backbone and the phenyl group.

Anomalous Valence Contrast of Metal Transition in Nanocrystalline Ferrite

2001

Crystal structure of Bi_{6}Sr_{8-x}Ca_{3+x}O_{22}(-0.5\leq x\leq1.7)$: a mixed valence bismuth oxide related to perovskite

1998

Abstract: The crystal structure of BiSr8-xCa3+xO22 has been determined by single-crystal X-ray diffraction. This phase is the same as Bi9Sr11Ca5Oy that was previously studied by several authors as a secondary phase in the Bi-Sr-Ca-Cu-O system and coexists in thermodynamic equilibrium with the superconductors Bi2Sr2CuO6 and Bi2Sr2CaCu2O8 It crystallizes in the monoclinic space group P2(1)/c, with cell parameters a 11.037(3) Angstrom, b = 5.971(2) Angstrom, c = 19.703(7) Angstrom, beta = 101.46(3)degrees Z = 2. The structure was solved by direct methods and full-matrix least-squares refinement. It is built up by perovskite-related blocks of composition [Sr8-xBi2Ca3+xO16] that intergrow with d…

Influence of external stretching on hydrogen electromigration in Pd and PdCu, PdAg alloys

2005

Influence of external stretching of Pd and Pd77Cu23 and Pd77Ag23 alloys on hydrogen electromigration in these systems was investigated. The electro-resistivity method was applied in the investigations. It was found that in order to furnish a full description of the kinetics and dynamics transport of hydrogen in the externally applied electric field to samples in the state of elastic and plastic stretching, it is not sufficient to provide a functional dependence of two commonly used parameters (diffusion coefficient D and effective valence Zeff) on degree of deformation. To describe the electromigration in these conditions a mathematical model was applied, which assumes the existence of two …

Nanosheets of Two-Dimensional Magnetic and Conducting Fe(II)/Fe(III) Mixed-Valence Metal-Organic Frameworks.

2017

We report the synthesis, magnetic properties, electrical conductivity, and delamination into thin nanosheets of two anilato-based Fe(II)/Fe(III) mixed-valence two-dimensional metal–organic frameworks (MOFs). Compounds [(H3O)(H2O)(phenazine)3][FeIIFeIII(C6O4X2)3]·12H2O [X = Cl (1) and Br (2)] present a honeycomb layered structure with an eclipsed packing that generates hexagonal channels containing the water molecules. Both compounds show ferrimagnetic ordering at ca. 2 K coexisting with electrical conductivity (with room temperature conductivities of 0.03 and 0.003 S/cm). Changing the X group from Cl to Br leads to a decrease in the ordering temperature and room temperature conductivity tha…

Symmetry of valence states of Heusler compounds explored by linear dichroism in hard-x-ray photoelectron spectroscopy.

2011

This study reports on the linear dichroism in angular-resolved photoemission from the valence band of the Heusler compounds ${\mathrm{NiTi}}_{0.9}{\mathrm{Sc}}_{0.1}\mathrm{Sn}$ and NiMnSb. High-resolution photoelectron spectroscopy was performed with an excitation energy of $h\ensuremath{\nu}=7.938\text{ }\text{ }\mathrm{keV}$. The linear polarization of the photons was changed using an in-vacuum diamond phase retarder. The valence band spectra exhibit the typical structure expected from first-principles calculations of the electronic structure of these compounds. Noticeable linear dichroism is found in the valence band of both materials, and this allows for a symmetry analysis of the cont…

Metallic evolution of small magnesium clusters

2001

Structural and electronic properties of small magnesium clusters (N≤13) are studied using a first-principles simulation method in conjunction with the density functional theory and generalized gradient correction approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard to assign since both the s-p hybridization and the energy gap between the valence and conduction bands do not evolve rapidly towards the known bulk properties. Instead these quantities show a slow and nonmonotonic evolution.

Characterization and photoactivity of coupled ZnO-ZnWO4 catalysts prepared by a sol-gel method

2014

Abstract ZnO–ZnWO4 nanocomposites were synthesized by a novel sol–gel method and characterized through X-ray diffraction, BET specific surface area analysis, UV–Vis diffuse reflectance spectroscopy, scanning electron microscopy and transmission electron microscopy. The photocatalytic activity of the samples was evaluated using the degradation of 4-nitrophenol under UV light as probe reaction. The ZnO/ZnWO4 molar ratio was varied in order to study its influence on the photoefficiency of the mixed samples. The ZnO–ZnWO4 nanocomposites showed higher photoactivity than ZnO and ZnWO4. The high efficiency of the mixed samples was explained by the coupling and the intimate contact of two different…

Vibronic Localization of the Electronic Pair in Polynuclear Mixed-Valence Polyoxometalates*

1996

Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

2018

Monolayers of transition-metal dichalcogenide semiconductors present spin-valley locked electronic bands, a property with applications in valleytronics and spintronics that is usually believed to be absent in their centrosymmetric (as the bilayer or bulk) counterparts. Here we show that bulk $2\mathrm{H}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$ hides a spin-polarized nature of states determining its direct band gap, with the spin sequence of valence and conduction bands expected for its single layer. This relevant finding is attained by investigating the behavior of the binding energy of $A$ and $B$ excitons under high pressure, by means of absorption measurements and density-functi…