Materials Literature
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In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced density matrix (1RDM). This approach, conceptually simple, is checked with respe…
A theory for the reliable prediction of the EPR g-tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projector augmented wave (GIPAW) approach to the calculation of all-electron magnetic response. The method is validated by comparison with existi…
This paper shows that the phenomenon of orbital ordering should be detectable by energy-filtered quantitative convergent-beam electron diffraction (QCBED). The structure factors of LaMnO(3) crystals are calculated using a non-spherical atomic scattering model of the Mn(3+) ion. Several low-order electron structure fac…
In the present study, we investigated the effects of annealing of amorphous hydrogenated carbon (a-C:H) films, particularly with respect to structural changes of the carbon network and their impact on the hydrogen-atom-induced erosion. The a-C:H films were deposited at 300 K on a Pt(111) single crystal using the ion-b…
Treatment of [Al4(μ4-O)(OBui)10(BuiOH)] 1 with 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) in boiling toluene produced [Al5(μ5-O)(μ-OBui)8(OBui)5] 2, whereas removal of BuiOH from 1 by azeotropic fractional distillation with toluene gave [Al8(μ4-O)2(μ-OH)2(μ-OBui)10(OBui)8] 3. X-Ray crystallography revealed that in 2 the…
An analysis of the normal modes of vibration of a cubic perovskite that have condensed to produce phases with tilted octahedra is presented. Only structures with octahedral tilts that double a repeat distance are considered; these involve small rotations of the octahedra about pseudocubic <100> directions. Phases with…
Two new transition-metal gallophosphates, (H 3 DETA)[Mn(H 2 O) 2 Ga(PO 4 ) 2 ] 3 ( 1 ) and (H 3 DETA)[Zn 3 Ga(PO 4 ) 4 ]·H 2 O ( 2 ) (DETA = NH 2 (CH 2 ) 2 NH(CH 2 ) 2 NH 2 ), have been synthesized under mild hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermogravimetric analysis, and…
The low-temperature alloying of Ag/Pd nanoparticles synthesized in a fatty acid film by a novel ion-entrapment process is described. Nanoparticles of silver and palladium were grown in thermally evaporated fatty acid (stearic acid) films by immersion of the film sequentially in solutions containing Ag + ions and Pd 2+…
[reaction: see text] Stoichiometry is found to be an effective tool for controlling supramolecular chirality induction and inversion processes. Chirality induction in the achiral syn ethane-bridged bis(zinc octaethylporphyrin) is achieved upon interaction with the enantiopure (R,R)-1,2-diphenylethylenediamine at the l…
Virgin ethylene propylene diene monomer (EPDM) rubber in a thermoplastic elastomeric blend of polypropylene (PP) and EPDM rubber was substituted by ground EPDM vulcanizate of known composition, after which the mechanical properties of the raw EPDM/waste EPDM/PP blends were determined. The ratio of the rubber content i…
The X-ray crystal structure and the second order nonlinear optical response of trans-stilbazole are discussed. Given that diffraction intensities are completely insensitive to any small distortion from centrosymmetry, stilbazole X-ray diffraction data are better modelled in the centrosymmetric P21/c space group and ca…
The present article deals with pore structure−chemical composition interactions of new high surface area manganese based porous mixed oxides (MANPOs). These mixed oxidic materials were prepared by the dropwise addition of a solution containing metal nitrate into an acetonic solution containing the trinuclear complex o…
Ferrocene-containing liquid crystals, non-linear optical materials and magnetic materials are of considerable interests for their high thermal stability, tunable redox characteristics and structural variability [1].[...]
Algorithms for the treatment of special positions in three-dimensional crystallographic space groups are presented. These include an algorithm for the determination of the site-symmetry group given the coordinates of a point, an algorithm for the determination of the exact location of the nearest special position, an…
ATR-FTIR spectroscopy was used to investigate in situ the adsorption of simple compounds, such as dicarboxylic acids, hydroxybenzoic acids and resorcinol, onto the clay mineral kaolinite. Identification of the absorption bands was based on changes which occur in the spectra of the compounds on changing the pH value of…
The paper reviews the present state of research in the field of metal-carbon nanocomposites and the interaction of metal atoms with graphitic structures. Metal crystals can be encapsulated within graphitic shells of cylindrical, spherical, or other geometry. Various chemical and physical production methods to generate…
The physical origin of the large differences between the glass transition temperatures ( T g ) exhibited by various stereoregular PMMA is not yet fully understood. Currently available theories on the glass transition phenomena are not able to predict the observed behavior. In this paper, results obtained from molecula…
A single-crystal structure analysis of [Cu2(bben)2(N3)4]n (1) [bben1,2-bis(benzylamino)ethane] revealed that the complex consists of double asymmetric μ2-1,3-azide-bridged dimeric copper(II) moieties; each copper(II) coordinates with one bben, one terminal azido, and the two bridging azido ligands. The Cu–N3–Cu torsio…
A pentaerythiritol-based metallodendrimer with four ruthenium(II) terpyridine units (RuDen) and a Dawson-type phosphotungstate, P2W18O626- (P2W18) are immobilized on a glassy carbon electrode to form multilayered self-assemblies by layer-by-layer deposition based on electrostatic interaction. The (P2W18|RuDen) multila…
Rare earth oxide dispersions, primarily europium doped yttria (YOX), in the ordered mesoporous material SBA-15 were synthesized by impregnating the calcined host material with different aqueous rare earth nitrate solutions and subsequent calcination. The materials obtained were characterized by N 2 -sorption measureme…