Materials Literature
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A novel cationic Ir(III) complex [Ir(Bpq)(2)(CzbpyCz)]PF(6) (Bpq=2-[4-(dimesitylboryl)phenyl]quinoline, CzbpyCz = 5,5'-bis(9-hexyl-9H-carbazol-3-yl)-2,2'-bipyridine) containing both triarylboron and carbazole moieties was synthesized. The excited-state properties of [Ir(Bpq)(2)(CzbpyCz)]PF(6) were investigated through…
The adsorption of gas molecules on P-doped graphene (PG) was theoretically studied using density-functional theory in order to find the possibility of modulating electronic and magnetic ordering of graphene. H₂, H₂O, CO₂, CO, N₂ and NH₃ molecules are physisorbed, while NO, NO₂, SO₂ and O₂ molecules are strongly chemis…
The occurrence of bulk superconductivity at $\ensuremath{\sim}22\text{ }\text{K}$ is reported in polycrystalline samples of ${\text{BaFe}}_{2\ensuremath{-}x}{\text{Ru}}_{x}{\text{As}}_{2}$ for nominal Ru content in the range of $x=0.75--1.125$. A systematic suppression of the spin-density-wave transition temperature $…
The amount of rippling in graphene sheets is related to the interactions with the substrate or with the suspending structure. Here, we report on an irreversibility in the response to forces that act on suspended graphene sheets. This may explain why one always observes a ripple structure on suspended graphene. We show…
The phase diagram of the first layer of H$_2$ adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo (DMC) simulations. We have found that, as in the case of $^4$He, the ground state of molecular hydrogen is a $\sqrt3 \times \sqrt3$ commensurate structure, followed…
The rheology of nanoparticle suspensions for nanoparticles of various shapes with equal mass is studied using molecular dynamics simulations. The equilibrium structure and the response to imposed shear are analyzed for suspensions of spheres, rods, plates, and jacks in an explicit solvent for both charged and uncharge…
X-ray diffraction patterns of ethanol confined in parallel-aligned channels of approx. 10 nm diameter and 50 micrometer length in mesoporous silicon have been recorded as a function of filling fraction, temperature and for varying cooling and heating rates. A sorption isotherm, recorded in the liquid state, indicates…
The fundamentals of precessing ball solitons (PBS), arising as a result of the energy fluctuations during spin-flop phase transition induced by a magnetic field in antiferromagnets with uniaxial anisotropy, are presented. The PBS conditions exist within a wide range of amplitudes and energies, including negative energ…
Abstract PVDF cast films were drawn at different temperatures to different draw ratios at constant draw rate to understand the mechanism of α to β phase transformation during mechanical deformation. WAXD and FTIR studies were carried out to determine the formation and content of β phase in the drawn films. Lower stret…
Taking the ′O′: Supported gold and silver nanoparticles (NPs), which are well-known epoxidation catalysts, were found to have intrinsic catalytic ability for the deoxygenation of epoxides into alkenes using alcohol as a reductant (see picture). The selectivity for all the alkenes were over 99 %, and an excellent turno…
The Condon domain phase diagram for beryllium is determined in magnetic fields up to 10 T and at temperatures down to 1.3 K using a standard ac pick-up coil method to measure the de Haas-van Alphen (dHvA) effect. The detection of the transition point from the homogeneous state to the Condon domain state (CDS) is based…
The reactivity in the selective catalytic reduction of the individual and binary components of NbO x −MnO x −CeO 2 catalysts has been studied with coated cordierite monoliths in the temperature range of 150−450 °C. FTIRS, DRIFTS, TA, XRD, BET, and XAS have been used to elucidate the structural and catalytic properties…
Platinum atomic layer deposition (ALD) using MeCpPtMe 3 was employed to prepare high loadings of uniform-sized, 1−2 nm Pt nanoparticles on high surface area Al 2 O 3, TiO 2, and SrTiO 3 supports. X-ray absorption fine structure was utilized to monitor the changes in the Pt species during each step of the synthesis. Th…
Abstract Rigid polyurethane composite foams were prepared with cellulose fibers as a filler. The cellulose fibers were an industrial residue of blanched cellulose pulp production. The influence of the cellulose fiber concentration on the structural, thermal, mechanical, and morphological properties of the foams was in…
We demonstrate experimentally dynamic interface binding in a system consisting of two coupled ferromagnetic layers. While domain walls in each layer have different velocity-field responses, for two broad ranges of the driving field, H, walls in the two layers are bound and move at a common velocity. The bound states h…
Numerical and analytical methods are used to investigate the calculation of the zero field splitting |2D| and g(perp) parameters in EPR for octahedrally surrounded d3 spin systems (S = 3/2) in strong and moderate axial crystal fields (|D|>=hν). Exact numerical computer calculations are compared with analytical results…
In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair nanoribbons are also nonmagnetic, adjacent dangling bonds of bare zigzag nanoribbons have antif…
Quantum molecular dynamic (QMD) simulations have been applied to study the thermophysical properties of liquid xenon under dynamic compressions. The equation of state (EOS) obtained from QMD calculations are corrected according to Saha equation, and contributions from atomic ionization, which are of predominance in de…
The alpha-helix to beta-sheet transition ($\ensuremath{\alpha}\mathrm{\text{\ensuremath{-}}}\ensuremath{\beta}$ transition) is a universal deformation mechanism in alpha-helix rich protein materials such as wool, hair, hoof, and cellular proteins. Through a combination of molecular and theoretical modeling, we examine…
This article presents a one-pot method to synthesize hierarchically ordered porous carbons with interconnected macropores and mespores, via in situ self-assembly of colloidal polymer and silica spheres with sucrose as the carbon source. Compared with other techniques, this procedure is veritably simple; neither presyn…