Materials Literature
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In polyoxometalate chemistry a large variety of compounds, clusters and solid-state structures can be formed by linking together metal–oxygen building blocks. Interestingly, reactions based on libraries of virtual building blocks can be planned under appropriate conditions, resulting for instance in the high-yield syn…
A genetic algorithm has been used to generate plausible crystal structures from the knowledge of only the unit cell dimensions and constituent elements. We successfully generate 38 known binary oxides and various known ternary oxides with the Perovskite, Pyrochlore and Spinel structures, from starting configurations w…
Four efficient n-type dopants have been found for ZrNiSn-based thermoelectric materials. These are Nb or Ta at the zirconium sites, and Sb or Bi at the tin sites. No suitable dopant was found for the nickel sites. In a alloy, a power factor of and a thermal conductivity of were measured at 300 K, resulting in a dimens…
The variable and versatile co-ordination behaviour of lanthanide metal ions, LnIII, limits their selective introduction into organised molecular or supramolecular architectures. The design of lanthanide-based devices is thus a special challenge since their specific electronic, magnetic or spectroscopic properties resu…
The photoelectrochemical properties of polycrystalline Cu2O electrodes are discussed with regard to the application of the oxide as a photocatalytic material for water splitting.
Synthesis and characterization of new periodic mesoporous organosilicas, PMOs, containing benzene and thiophene groups ‘within’ the channel walls, is presented.
Recent advances in polymeric electro-optic materials and device fabrication techniques have significantly increased the potential for incorporation of these materials and devices into modern high bandwidth (fiber and wireless) telecommunication, information processing, and radar systems. Charge transfer π-electron chr…
The Heusler-type alloy ${\mathrm{Ni}}_{2+x}{\mathrm{Mn}}_{1\ensuremath{-}x}\mathrm{Ga}$ exhibits well defined shape memory properties in a ferromagnetic state, which means that the martensitic transition temperature is lower than the Curie point of this material. The change of composition makes these characteristic te…
The probability of a photon (x-ray, gamma-ray, bremsstrahlung, etc) of a given energy E undergoing absorption or scattering when traversing a layer of material Z can be expressed quantitatively in terms of a linear attenuation coefficient mu (cm(-1)). Since mu is dependent on the material's density, rho (g cm(-3)), wh…
Abstract End-members and species defined with permissible ranges of composition are presented for the true micas, the brittle micas, and the interlayer-deficient micas. The determination of the crystallochemical formula for different available chemical data is outlined, and a system of modifiers and suffixes is given…
Manganese oxide catalysts, both bulk and supported on γ-Al2O3 and SiO2, have been studied by Raman and FTIR spectroscopies, their phase composition being determined by X-ray diffraction. The supported catalysts were prepared via pore volume impregnation from nitrate precursors, the atomic ratio of manganese to alumini…
A major challenge for combined quantum mechanical and molecular mechanical methods (QM/MM) to study large molecules is how to treat the QM/MM boundary that bisects some covalent bonds. Here a pseudobond approach has been developed to solve this problem for ab initio QM/MM calculations: a one-free-valence atom with an…
An analysis is given of the consistency of calculated and measured electron inelastic mean free paths (IMFPs) near solid surfaces for electron energies between 50 and 104 eV, the energy range of relevance for surface analysis by Auger electron spectroscopy and x-ray photoelectron spectroscopy. This evaluation is based…
The impact of stress-driven structural transitions and of film strain on the magnetic properties of nm ferromagnetic films is discussed. The stress-induced bending of film-substrate composites is analysed to derive information on film stress due to lattice mismatch or due to surface-stress effects. The magneto-elastic…
The adsorption of hydrogen gas into single-walled carbon nanotubes (SWNTs) and idealized carbon slit pores is studied by computer simulation. Hydrogen-hydrogen interactions are modeled with the Silvera-Goldman potential. The Crowell-Brown potential is used to model the hydrogen-carbon interactions. Calculations includ…
This article reviews the structure, synthesis, host-guest reaction in aqueous phase, and ion-sieve and molecular-sieve properties of porous manganese oxide crystals. Tunnel and layered manganese oxides constitute a large family of porous materials having pore size from ultramicropores to mesopores. The manganese oxide…
Mechanics of Laminated Composite Materials. Hygrothermal Analysis of Laminated Composites. Laminate In-Plane Stiffness Design. Integer Programming Techniques. Failure Criteria for Laminated Composites. Strength Design of Laminates. Laminate Design for Flexural and Combined Response.
Thermodynamics of Grain Boundaries Introductory Remarks Thermodynamics of Surfaces Experiments Applications of Grain Boundary Thermodynamics The Equilibrium Shape of Grain Boundaries Structure of Grain Boundaries Terminology and Definitions Atomic Structure of Grain Boundaries Grain Boundary Motion Fundamentals Drivin…
Conjugated porphyrin polymers are giant supramolecular chromophores with extraordinary electrooptical and nonlinear optical properties. Close collaboration between synthetic organic chemists, chemical physicists and theoreticians has yielded new insights into the electronic structure of these remarkable materials. Alk…
Future applications for glass‐ceramics are likely to capitalize on designed‐in, highly specialized properties for the transmission, display, and storage of information. Glass‐ceramics with microstructures comprised of uniformly dispersed crystals <100 nm in size offer promise for many potential new applications as…