Materials Literature
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Carbon nanotubes provide a unique system for studying one-dimensional quantization phenomena. Scanning tunneling microscopy was used to observe the electronic wave functions that correspond to quantized energy levels in short metallic carbon nanotubes. Discrete electron waves were apparent from periodic oscillations i…
The structure of CaTiO 3 has been studied at high temperatures by powder neutron diffraction methods. From inspection of the diffraction data two phase transitions are evident, with an intermediate tetragonal ( I / mcm ) structure forming near 1500 K and a primitive cubic structure above 1580 K. Detailed Rietveld anal…
The crystallographic structure and the magnetic order of the distorted perovskite ${\mathrm{La}}_{1\ensuremath{-}x}{\mathrm{Sr}}_{x}{\mathrm{CoO}}_{3}$ $(0.10<~x<~0.30)$ has been studied by neutron diffraction, high-resolution electron microscopy, and magnetic-susceptibility measurements. The results give direct…
Although tetrathiafulvalene (TTF) and its derivatives have been extensively studied for more than 25 years as π-electron donors in intermolecular charge-transfer materials, the intriguing potential of TTF as a donor in an intramolecular sense has only recently been developed. Many versatile, functionalized TTF buildin…
Monodisperse hollow nanocylinders consisting of crystalline titania particles have been directly prepared in a porous alumina membrane by a deposition technique using an aqueous solution system of titanium tetrafluoride.
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…