Materials Literature
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Abstract The structural properties of normal‐type spinel ZnCr 2 Se 4 have been studied as a function of temperature by means of X‐ray diffraction using synchrotron radiation. It is found that a structural phase transition from cubic to orthorhombic symmetry occurs at 22.5 K ( T c ). It is also found that, below T c ,…
Structural and electronic properties of co-sputtered Ni-Mg thin films with varying Ni to Mg ratio were studied by in situ x-ray absorption spectroscopy in the Ni L-edge and Mg K-edge regions. Codeposition of the metals led to increased disorder and decreased coordination around Ni and Mg compared to pure metal films.…
We propose and demonstrate a new computational approach which enables the simulation of the dynamics and rheology in inhomogeneous phases of multicomponent polymeric systems. Our approach generalizes Doi’s dynamical mean-field theory of rodlike polymers by combining single chain Brownian dynamics algorithms with pheno…
The effects of radial deformation and single vacancy on the electronic properties of a single-wall carbon nanotube are studied through ab initio method. Different paths are considered: the tube is deformed and subsequently a vacancy is produced, or a vacancy is created and the tube is deformed later. The involved ener…
The pressure−volume−temperature ( PVT ) dependence of commercial poly-ε-caprolactam melt (PA-6) and based on it a nanocomposite containing 1.6 wt % of exfoliated montmorillonite (PNC) as well as their 1:1 mixture was determined at T = 300−560 K and P = 0−150 MPa. Incorporation of clay into PA-6 resulted in lowering th…
Pressure-volume-temperature measurements were carried out on two van der Waals liquids, 1,1′-bis(p-methoxyphenyl)cyclohexane (BMPC) and 1,1′-di(4-methoxy-5methylphenyl)cyclohexane (BMMPC). In combination with dielectric spectroscopy results, the relative contribution of temperature and density to the structural relaxa…
A convenient synthetic route to 1,4-bis(tert-butoxycarbonylmethyl)tetraazacyclododecane (cyclen) (1) with high yield and excellent regioselectivity is described. Compound 1 reacted with a range of functionalized alkyl halides under two reaction conditions to give mono-N-alkylated 1,4-bis(tert-butoxycarbonylmethyl)tetr…
The dinuclear compound [CuL2(py)U(acac)2] has been synthesized by treating [Cu(H2L2)] with U(acac)4 (L2 = N,N'-bis(3-hydroxysalicylidene)-2-methyl-1,2-propanediamine) and shows the antiferromagnetic Cu-U interaction; the distinct magnetic behaviour of the trinuclear complexes [(CuL2)2U] (antiferromagnetic) and [[CuL1(…
Abstract For Abstract see ChemInform Abstract in Full Text.
A selective dealloying in bimetallic nanoclusters prepared by ion implantation has been found upon thermal annealing in oxidizing atmosphere or irradiation with light ions. In the first process, the incoming oxygen interacts preferentially with copper promoting Cu2O formation, therefore extracting copper from the allo…
Five novel silver(I) coordination polymers with cis-1,2-dicyano-1,2-bis(2,4,5-trimethyl-3- thienyl)ethene (cis-dbe) were synthesized and are characterized in this paper. Treatment of AgCF(3)SO(3) or AgCF(3)CO(2) with cis-dbe afforded [Ag(2)(cis-dbe)(CF(3)SO(3))(2)] (1) and [Ag(2)(cis-dbe)(CF(3)CO(2))(2)] (2), and both…
New geometry optimization techniques are introduced for characterizing local minima, transition states, and pathways corresponding to enthalpy surfaces at constant pressure. Results are obtained for comparison with the potential energy surfaces of model glass formers studied in previous work. The constant pressure con…
Unique tetranickel(II) complexes have been synthesized which incorporate genuine mu3-1,1,3 or mu4-1,1,3,3 bridging azido ligands. Identification of two distinct isomeric mu4-1,1,3,3 binding modes confirms the structural flexibility of the quadruply bridging azide.
The adsorption of water on the TiO2(110) surface has become the model process in efforts to understand metal oxide–aqueous solution interfaces. Considerable progress has been made in understanding low-coverage situations where first-principle calculations have been employed to good effect. However, current theory is l…
The preparation, X-ray crystal structure, EPR data, and magnetic measurement of [Cu(II)(hfac)(2)(TTF-py)(2)](PF(6)).2CH(2)Cl(2), a novel material where the conducting and the localized spin systems are covalently linked through conjugated bridges, are reported. The partial oxidation of the TTF-type organic donor ligan…
Extensive magnetization and magnetostriction measurements were carried out on a single crystal of GdNi2B2C along the main tetragonal axes. Within the paramagnetic phase, the magnetic and strain susceptibilities revealed a weak anisotropy in the exchange couplings and two-ion tetragonal-preserving alpha-strain modes. W…
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a semi-conducting to a poor metallic state occurring over a wide pressure range. At approx…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent'' convergence, convergence with a priori prediction of errors, to beyond chemical (millihart…
Zero-field specific heat of the single crystals RNi2B2C (R= Er, Ho, Dy, Tb, Gd) was measured within the temperature range 0.1 K
(1-x)PbMg1/3Nb2/3O3-(x)PbSc1/2Nb1/2O3 (PMN-PSN) solid solution crystals have been grown by the flux method in the whole concentration range. X-ray supercell reflections due to B-cation ordering were observed for as-grown crystals from the 0.1 < x < 0.65 compositional range. Though the ordered domains are rather large…