Materials Literature
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The bulk properties of organic crystalline materials depend on their molecular and crystal structures but, as many of these materials cannot be prepared in a suitable form for conventional single-crystal diffraction studies, structural characterization and rationalization of these properties must be obtained from powd…
Moderate basic sites could be created onto mesoporous Si-MCM-41 materials by postsynthesis modification with highly dispersed La2O3. The La2O3-modified MCM-41 materials (designated here as LaM) have been characterized by Fourier transform infrared spectroscopy, temperature-programmed desorption, X-ray photoelectron sp…
Systematic variation of the molecular symmetry in a photochromic system based on a 1,2-bis(2-methylbenzo[b]thiophen-3-yl)hexafluorocyclopentene group, connected by decyl spacers to two cyanobiphenyl groups as mesogens, allows for a systematic investigation of the correlations between molecular shape and symmetry, elec…
Pressure effects on the charge and spin states and the relation between the ferromagnetic and metallic states were explored on the small bandwidth manganite ${\mathrm{Pr}}_{1\ensuremath{-}x}{\mathrm{Ca}}_{x}\mathrm{Mn}{\mathrm{O}}_{3}$ ($x=0.25$, 0.3, 0.35). Under pressure, the charge ordering state is suppressed and…
The interaction of $\mathrm{N}{\mathrm{H}}_{3}$ with graphite and a (9,0) carbon nanotube is studied using the second-order M\o{}ller-Plesset and density functional theory approaches. For both graphite and the nanotube, our best estimate of the $\mathrm{N}{\mathrm{H}}_{3}$ binding energy is $2\ifmmode\pm\else\textpm\f…
By reaction of K4[SnSe4].1.5 MeOH with CdCl2 or Hg(OAc)2 in water/methanol it was possible to prepare single crystals of four novel compounds that contain ternary anionic coordination oligomers and polymers: [K10(H2O)16(MeOH)(0.5)][M4(mu4-Se)(SnSe4)4] (4: M=Cd, 5: M=Hg), [K6(H2O)3][Hg4(mu4-Se)(SnSe4)3].MeOH (6), and K…
Plastic deformation of crystalline materials is a complex nonhomogeneous process characterized by avalanches in the motion of dislocations. We study the evolution of dislocation loops using an analytically solvable phase-field model of dislocations for ductile single crystals during monotonic loading. The distribution…
The syntheses, structures and magnetic properties of three new MnIII clusters, [Mn26O17(OH)8(OMe)4F10(bta)22(MeOH)14(H2O)2] (1), [Mn(0O6(OH)2(bta)8(py)8F8] (2) and [NHEt3]2[Mn3O(bta)6F3] (3), are reported (bta=anion of benzotriazole), thereby demonstrating the utility of MnF3 as a new synthon in Mn cluster chemistry.…
Polycrystalline bismuth telluride (Bi 2 Te 3 ) nanowires have been prepared by the step edge selective electrodeposition of Bi 2 Te 3 on highly oriented pyrolytic graphite (HOPG) surfaces. Bi 2 Te 3 nanowires were obtained from an aqueous plating solution containing Bi 3+ and HTeO 2 + using a three-step procedure: (1)…
The magnetic and electronic properties of a spin-frustrated ground state of an antiferromagnetically coupled 3-fold symmetric trinuclear copper complex (TrisOH) is investigated using a combination of variable-temperature variable-field magnetic circular dichroism (VTVH MCD) and powder/single-crystal EPR. Direct eviden…
Complexation of the lanthanides Eu3+, Gd3+, and Tb3+ with 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane (dota) has been studied in solution by using potentiometry, luminescence spectrometry, and EXAFS. Three series of successive complexes were characterized by at least two of these methods: the immed…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and substrate orientation. Crystal growth is characterized by thermodynamic proces…
General relations for the stored reactive field energy density in passive linear artificial microwave materials are established. These relations account for dispersion and absorption effects in these materials, and they are valid also in the regions where the real parts of the material parameters are negative. These r…
Abstract A procedure for obtaining reliable binding energies in XPS for the various chemical states of silicon has been described in the literature for some organosilicon compounds. This manuscript describes further development of this work by the analysis of siloxane compounds that model complex polysiloxane systems.…
Systems with long-range interactions quenched into a metastable state near the pseudospinodal exhibit nucleation that is qualitatively different than the classical nucleation observed near the coexistence curve. We have observed nucleation droplets in our Langevin simulations of a two-dimensional model of martensitic…
The hysteresis curves of systems composed of small interacting magnetic particles, regularly placed on stacked layers, are obtained with Monte Carlo simulations. The remanence as a function of temperature, in interacting systems, presents a peak that separates two different magnetic states. At low temperatures, small…
Copper phthalocyanine (Cu-Pc) single crystals were grown by physical vapor transport and field effect transistors (FETs) on the surface of these crystals were prepared. These FETs function as p-channel accumulation-mode devices. Charge carrier mobilities of up to 1 cm2/Vs combined with a low field-effect threshold wer…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which is particularly well-suited for linear combination of atomic orbital represent…
We use a spatially resolved, direct spectroscopic probe for electronic structure with an additional sensitivity to chemical compositions to investigate high-quality single crystal samples of La_{1/4}Pr_{3/8}Ca_{3/8}MnO_{3}, establishing the formation of distinct insulating domains embedded in the metallic host at low…
The effect of substitution of Fe by Cr on the structural and magnetic properties of Fe2TeO6 in the system (Fe1-xCrx)2TeO6, (0