Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
We present the results of a comparative ab initio study of the atomic and electronic structure of $\mathrm{MgO}$, $\mathrm{CaO}$, $\mathrm{SrO}$, and $\mathrm{BaO}$ and their relaxed (001) surfaces. Based on density functional theory, we use self-interaction-corrected pseudopotentials, which permit a reliable descript…
Abstract The removal of proteins from natural rubber through a batch process was studied by the incubation of the rubber latex with urea in the presence of sodium dodecyl sulfate. Under suitable conditions, the total nitrogen content of deproteinized natural rubber (DPNR) decreased from 0.38 to 0.02 wt % after incubat…
Several methods for water quality assessment have been proposed for European rivers. The EU Water Framework Directive requires the use of ecological indicators for stream monitoring networks and has encouraged research on biological indices. However, there is a lack of integrative studies comparing the efficiency of s…
On the dot. Peroxidase enzymes, which play a key role in numerous applications in biocatalysis and bioanalytics, were reversibly switched on and off by photoirradiation in the presence of CdS quantum dots (QDs). Four different peroxidases were successfully activated by using this QD-irradiation methodology. These ligh…
We study the competition between the long-range Coulomb interaction, disorder scattering, and lattice effects in the integer quantum Hall effect (IQHE) in graphene. By direct transport calculations, both nu=1 and nu=3 IQHE states are revealed in the lowest two Dirac Landau levels. However, the critical disorder streng…
Two new compounds constructed from tetra-Ni-substituted sandwich-type polyoxometalates functionalized by organic groups, (NH(4))(2)[Ni(4)(enMe)(8)(H(2)O)(2)Ni(4)(enMe)(2)(PW(9)O(34))(2)].9H(2)O (enMe = 1,2-diaminopropane) (1) and Na(2)[H(6)N(2)(CH(2))(6)](2){Ni(4)[H(4)N(2)(CH(2))(6)](2)(H(2)PW(9)O(34))(2)}.7H(2)O (2),…
We report the synthesis of raspberry-like hierarchical siliceous hollow spheres (HSHS) via a one-pot, one template approach. The siliceous species and block copolymer molecules self-assemble simultaneously into composite spherical micelles and vesicles in solution. The colloidal interaction between spheres with differ…
Verwickelt: Metallierung des [36]Octaphyrins 1 lieferte den Möbius-aromatischen Pd2-Komplex 3 sowie den Hückel-antiaromatischen Pd2-Komplex 2. Die Synthesemethode kann auf andere Porphyrine und Metallionen der Gruppe 10 übertragen werden. Der aromatische/antiaromatische Charakter wurde durch NMR-Spektroskopie, NICS-Re…
We conduct nonequilibrium molecular dynamics simulations to measure the shear stress $\ensuremath{\sigma}$, the average inherent structure energy $⟨{E}_{\mathrm{IS}}⟩$, and the effective temperature ${T}_{\mathrm{eff}}$ of a sheared model glass as a function of bath temperature $T$ and shear strain rate $\stackrel{\if…
Recent investigations have highlighted the failure of a sum of $R^{-6}$ terms to represent the dispersion interaction in parallel metallic, anisotropic, linear or planar nanostructures [J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett. 96, 073201 (2006) and references therein]. By applying a simple coupled plasmo…
We analyze the original proof by Luttinger and Ward of the Luttinger theorem, according to which for uniform ground states of systems of (interacting) fermions, which may be metallic or insulating, the number of k points corresponding to non-negative values of G_s(k;mu) is equal to the total number of particles with s…
Sets of boron rings enclosing planar hypercoordinate group 14 elements (ABn(n-8); A = group 14 element; n = 6-10) are designed systematically based on geometrical and electronic fit principles: the size of a boron ring must accommodate the central atom comfortably. The electronic structures of the planar minima with h…
We introduce two simple models to study the effect of a spatially localized transverse electric field on the low-energy electronic structure of semiconducting carbon nanotubes. Starting from the Dirac Hamiltonian for the low energy states of a carbon nanotube, we use scattering theory to show that an arbitrarily weak…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer visualization. The method have been extensively tested by investigating hydrogen and silic…
The spin dependent reflection at the interface is the key element to understand the spin transport. By completely solving the scattering problem based on first principles method, we obtained the spin resolved reflectivity spectra. The comparison of our theoretical results with experiment is good in a large energy scal…
We explore a regime of unipolar electronic transport in a multiple quantum well structure with very large current discontinuities - up to five orders of magnitude. Magneto-transport experiments reveal different transport regimes. Quantum well impact ionization shifts the structure from a resistive down state, where th…
We report measurements of spin-dependent scattering of conduction electrons by neutral donors in an accumulation-mode field-effect transistor formed in isotopically enriched silicon. Spin-dependent scattering was detected using electrically detected magnetic resonance where the spectra show resonant changes in the sou…
This paper presents an inexpensive and fast fabrication method for one-dimensional (1D) ZnO nanorod arrays and branched two-dimensional (2D), three-dimensional (3D) – nanoarchitectures. Our synthesis technique includes the use of an aqueous solution route and post-growth rapid thermal annealing . It permits rapid and…
Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a modified local density approximation calculation. A parametrization for the FS exch…
withdrawn by author