Materials Literature
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It has been experimentally confirmed that the ferroelectric (FEL) and antiferromagnetic (AFM) order-parameter in hexagonal YMnO 3 are coupled at the FEL domain boundary. A microscopic model for this clamping of the two order-parameters is proposed. The clamping can be understood as due to the change of exchange integr…
Raman spectra of a polythiophene film measured over a temperature range 298–98 K were analyzed using generalized two-dimensional correlation spectroscopy. In the 1600–1250 cm−1 region, the asynchronicity of the bands indicates the existence of different species in the investigated polythiophene sample. At least four d…
Diffuse neutron scattering data have been recorded for the molecular crystal d -benzil, C 14 D 10 O 2 , using the time-of-flight Laue technique on the SXD and PRISMA instruments at ISIS. Using SXD it was possible to access a large fraction of the total three-dimensional reciprocal space out to a Q value of 15 Å −1 , u…
Two narrow band gap polymers, polyazopyrrole (PAPY) and polyazothiophene (PATH), were theoretically investigated by means of time-dependent density functional theory (TDDFT) with the B3LYP functional. The most stable trans conformation that would be dominant in the infinite length polymer was discerned, and the chain…
It is shown that gelatinous solutions in cyclohexane of a Zn complex of a long-chain triester of meso -tetrakis[ p -carboxy]phenyl porphyrin (ZnP3) are made up of rodlike assemblies. The presence of both Zn atom and carboxylic function, reinforcing the usual π − π interactions, is determinant for the aggregation. The…
We use kinetic nonlattice Monte Carlo atomistic simulations to investigate the physical mechanisms for boron cluster formation and dissolution at very high B concentrations, and the role of Si interstitials in these processes. For this purpose, high-dose, low-energy B implants and theoretical structures with fully act…
DFT calculations at the B3LYP/6-31G(d) level were carried out for the ground and excited triplet states of free base meso -tetraphenylporphyrin, H 2 TPP, and its d 2, d 8, d 10, d 20, d 22, and 13 C 4 isotopomers. The agreement between experimental and calculated (scaled with a single factor of 0.973) band positions f…
Undoped and 1–3 at. % Nd3+-doped lead strontium zirconate titanate ceramics, which were located near the tetragonal antiferroelectric (AFE) and rhombohedral ferroelectric (FE) phase boundary, were prepared by tape casting and sintering. The influence of the electric field-induced AFE to FE phase transition on the piez…
An explanation is presented for the unusual magnetic behavior of two Re(II) compounds, [Re(triphos)(CH 3 CN) 3 ][BF 4 ] 2 and [Et 4 N][Re(triphos)(CN) 3 ], for which magnetic susceptibility data obtained on powder samples (2−300 K) suggest unusually strong temperature-independent paramagnetism (χ TIP = (1.4−1.8) × 10…
Using SAXS, the melt morphol. of a polystyrene-poly(ethylene oxide) metallo-supramol. diblock copolymer, which is prepd. by coupling terpyridine-terminated polyethylene oxide and terpyridine-terminated polystyrene with RuCl3, is studied, and the presence of the the metal-ligand complex (MLC) in the mol. chain leads to…
We report ab initio calculations of the structures, binding energies and spin multiplicities of the clusters Fe2, C2, FeCn (n=1–4) and Fe2Cn (n=1–3) using a density-functional method that employs linear combinations of atomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the generalized gradie…
High-field, multifrequency EPR data are presented for the alum CsMn(SO4)2.12D2O, containing the [Mn(OD2)6](3+) cation. The data are interpreted using the conventional S=2 spin Hamiltonian, and the following parameters determined for the data obtained below 30 K: D=-4.491(7) cm(-1), E=0.248(5) cm(-1), gx=1.981(5), gy=1…
In order to clarify the formation process of L10 Fe–Pt ordered phase in Fe (tFe)/Pt (tPt) multilayers, we have evaluated the activation energy of ordering (QS) and of atomic interdiffusion at Fe/Pt interfaces (QD). QS for the multilayers takes a minimum value of ∼0.7 eV when tFe=tPt, much lower than that of Fe–Pt diso…
Single-crystalline NiMnSb(111) films with negligibly low defect levels have been grown epitaxially on GaAs(111)B using molecular beam epitaxy and characterized by nuclear magnetic resonance. In a film with only 1% deviation from stoichiometry, 1.1% of all Mn atoms is involved in planar defects, ∼0.5% of all Sb sites i…
A series of protein composites was successfully prepared from 30 to 50 wt % polyurethane prepolymer (PUP) with soy dreg (SD), soy whole flour (SWF), and soy protein isolate (SPI), by a compression-molding process at 120 °C without addition of any plasticizer. The structure and properties of the sheets were characteriz…
Single-walled carbon nanotubes have been grown on a variety of substrates by chemical vapor deposition using low-coverage vacuum-deposited iron as a catalyst. Ordered arrays of suspended nanotubes ranging from submicron to several micron lengths have been obtained on Si, SiO2, Al2O3, and Si3N4 substrates that were pat…
High-resolution domain studies have been performed in Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 (PZN-PT) single crystals via piezoresponse force microscopy (PFM). Irregular domain patterns with the typical sizes 20–100 nm have been observed on the (001)-oriented surfaces of unpoled samples. On the contrary, (111) crystal cuts exhib…
An important step in the synthesis of hybrid materials is the control of organic chains formation when the organically modified alkoxides are bearing polymerizable groups, such as acrylate or epoxy. Control of the process can be achieved through a deep understanding of the correlation between the synthesis parameters…
Plasma probe measurements and energy selective mass spectrometry were used to characterize the composition and energetic conditions of the ion flux of a direct current, N2/Ar, unbalanced magnetron sputtering plasma in front of a graphite target, depending on the total pressure and gas composition. It is shown that the…
We present an efficient strategy for mapping out the classical phase behavior of block copolymer systems using self-consistent-field theory. With our new algorithm, the complete solution of a classical block copolymer phase can be evaluated typically in a fraction of a second on a single-processor computer, even for h…