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Elemental release: amorphous Y 2 Si 2 O 7 is leached in pH 3 nitric acid. Post-leaching characterization of the leachate and pellet surface indicates a preferential release of Y, and the formation of an SiO 2 alteration layer on the surface of the pellet.
We investigated the catalytic properties of a CuNi solid solution and Pd for methanol-related reactions and associated valence electronic structures. Calculations and X-ray photoelectron spectroscopy measurements revealed that the CuNi alloy has a similar valence electronic structure to Pd and hence they exhibited similar CO selectivities in steam reforming of methanol and decomposition of methanol. Samples prepared by various processes were found to have similar CO selectivities. We conjecture that alloying of Cu and Ni dramatically alters the valence electronic structures, making it similar to that of Pd so that the alloy exhibits similar catalytic properties to Pd. First-principles slab calculations of surface electronic structures support this conjecture.
W-doped/undoped TiO{sub 2} nanotube array (TNAs) photoelectrodes with different nanostructures were successfully fabricated using the anodization method. Their morphology and characteristics were studied using scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and ultra violet/visible light diffuse reflectance spectra (UV/vis/DRS). Their electronic structure and optical properties were studied by means of first-principle. Photocatalytic (PC) performance of W-TNAs photoelectrodes with different crystal structures was evaluated using the decomposition rates of Rhodamine B (Rh.B) under xenon light illumination. The results demonstrated that W substituting Ti broadened the width of conduction band (CB) and valence band (VB) of anatase and rutile TiO{sub 2}, reduced the band gap of rutile TiO{sub 2} and even caused its red-shift. W incorporated into TNAs photoelectrodes extended light absorption threshold and enhanced its utilization of solar light and PC activity, particularly, the PC performance of W-TNAs photoelectrodes with mixed crystal and rutile crystal structure.
The pressure dependences of crystal structures and magnetic properties of YCo{sub 5} and GdCo{sub 5} compounds are analysed based on band structure calculations. Isomorphic transitions were evidenced for relative volumes v/v{sub 0} = 0.91 and 0.86, for YCo{sub 5} and GdCo{sub 5}, respectively. At the transition, there is a higher decrease of cobalt moments at 3g sites as compared to those located in 2c ones. The induced polarizations on Y4d and Gd5d bands, by short range interactions, are linearly dependent on the magnetizations of cobalt atoms situated in their neighborhood. The isomorphic transitions are analysed in correlations with band structures.
The bonding energies of proton-bound homodimers BH{sup +}B were measured by ion mobility equilibrium studies and calculated at the DFT B3LYP/6-311++G{sup **} level, for a series of nitrogen heterocyclic molecules (B) with electron-withdrawing in-ring N and on-ring F substituents. The binding energies (ΔH°{sub dissoc}) of the proton-bound dimers (BH{sup +}B) vary significantly, from 29.7 to 18.1 kcal/mol, decreasing linearly with decreasing the proton affinity of the monomer (B). This trend differs significantly from the constant binding energies of most homodimers of other organic nitrogen and oxygen bases. The experimentally measured ΔH°{sub dissoc} for (1,3-diazine){sub 2}H{sup +}, i.e., (pyrimidine){sub 2}H{sup +} and (3-F-pyridine){sub 2}H{sup +} are 22.7 and 23.0 kcal/mol, respectively. The measured ΔH°{sub dissoc} for the pyrimidine{sup ·+}(3-F-pyridine) radical cation dimer (19.2 kcal/mol) is signifcantly lower than that of the proton-bound homodimers of pyrimidine and 3-F-pyridine, reflecting the stronger interaction in the ionic H-bond of the protonated dimers. The calculated binding energies for (1,2-diazine){sub 2}H{sup +}, (pyridine){sub 2}H{sup +}, (2-F-pyridine){sub 2}H{sup +}, (3-F-pyridine){sub 2}H{sup +}, (2,6-di-F-pyridine){sub 2}H{sup +}, (4-F-pyridine){sub 2}H{sup +}, (1,3-diazine){sub 2}H{sup +}, (1,4-diazine){sub 2}H{sup +}, (1,3,5-triazine){sub 2}H{sup +}, and (pentafluoropyridine){sub 2}H{sup +} are 29.7, 24.9, 24.8, 23.3, 23.2, 23.0, 22.4, 21.9, 19.3, and 18.1 kcal/mol, respectively. The electron-withdrawing substituents form internal dipoles whose electrostatic interactions contribute to both the decreased proton affinities of (B) and the decreased binding energies of the protonated dimers BH{sup +}B. The bonding energies also vary with rotation about the hydrogen bond, and they decrease in rotamers where the internal dipoles of the components are aligned efficiently for inter-ring repulsion. For compounds substituted at the 3 or 4 (meta or para) positions, the lowest energy rotamers are T-shaped with the planes of the two rings rotated by 90° about the hydrogen bond, while the planar rotamers are weakened by repulsion between the ortho hydrogen atoms of the two rings. Conversely, in ortho-substituted (1,2-diazine){sub 2}H{sup +} and (2-F-pyridine){sub 2}H{sup +}, attractive interactions between the ortho (C–H) hydrogen atoms of one ring and the electronegative ortho atoms (N or F) of the other ring are stabilizing, and increase the protonated dimer binding energies by up to 4 kcal/mol. In all of the dimers, rotation about the hydrogen bond can involve a 2–4 kcal/mol barrier due to the relative energies of the rotamers.
This study undertook strain analysis on fin-shaped field effect transistor structures with epitaxial Si{sub 1−x}Ge{sub x} stressors, using nano-beam electron diffraction and finite elements method. Combining the two methods disclosed dynamic strain distribution in the source/drain and channel region of the fin structure, and the effects of dimensional factors such as the stressor thickness and fin width, offering valuable information for device design.
We demonstrate an all-perovskite transparent heterojunction field effect transistor made of two lattice-matched perovskite oxides: BaSnO{sub 3} and LaInO{sub 3}. We have developed epitaxial LaInO{sub 3} as the gate oxide on top of BaSnO{sub 3}, which were recently reported to possess high thermal stability and electron mobility when doped with La. We measured the dielectric properties of the epitaxial LaInO{sub 3} films, such as the band gap, dielectric constant, and the dielectric breakdown field. Using the LaInO{sub 3} as a gate dielectric and the La-doped BaSnO{sub 3} as a channel layer, we fabricated field effect device structure. The field effect mobility of such device was higher than 90 cm{sup 2} V{sup −1} s{sup −1}, the on/off ratio was larger than 10{sup 7}, and the subthreshold swing was 0.65 V dec{sup −1}. We discuss the possible origins for such device performance and the future directions for further improvement.
In this paper, we discuss the molecular mechanism of the heat conduction in a liquid, based on nonequilibrium molecular dynamics simulations of a systematic series of linear- and branched alkane liquids, as a continuation of our previous study on linear alkane [T. Ohara et al., J. Chem. Phys. 135, 034507 (2011)]. The thermal conductivities for these alkanes in a saturated liquid state at the same reduced temperature (0.7T{sub c}) obtained from the simulations are compared in relation to the structural difference of the liquids. In order to connect the thermal energy transport characteristics with molecular structures, we introduce the new concept of the interatomic path of heat transfer (atomistic heat path, AHP), which is defined for each type of inter- and intramolecular interaction. It is found that the efficiency of intermolecular AHP is sensitive to the structure of the first neighbor shell, whereas that of intramolecular AHP is similar for different alkane species. The dependence of thermal conductivity on different lengths of the main and side chain can be understood from the natures of these inter- and intramolecular AHPs.
The crystallization mechanism in deeply undercooled ZrCu metallic glass-forming liquids was investigated via molecular dynamics simulations. It was found that the crystallization process is mainly controlled by the growth of crystal nuclei formed by the BCC-like atomic clusters, consistent with experimental speculations. The crystallization rate is found to relate to the number of growing crystal nuclei in the crystallization process. The crystallization rate in systems with more crystal nuclei is significantly hindered by the larger surface fractions of crystal nuclei and their different crystalline orientations. It is further revealed that in the crystallization in deeply undercooled regions, the BCC-like crystal nuclei are formed from the inside of the precursors formed by the FCC-like atomic clusters, and growing at the expense of the precursors. Meanwhile, the precursors are expanding at the expense of the outside atomic clusters. This process is consistent with the so-called Ostwald step rule. The atomic structures of metallic glasses are found to have significant impact on the subsequent crystallization process. In the Zr{sub 85}Cu{sub 15} system, the stronger spatial correlation of Cu atoms could hinder the crystallization processes in deeply undercooled regions.
The structure of glassy GeSe{sub 9} was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Se{sub n} chains that are cross-linked by Ge(Se{sub 4}){sub 1/2} tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge–Se–Se connections does not support a model in which the material is phase separated into Se-rich and GeSe{sub 2}-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale.
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We present results from an analysis of Advanced Composition Explorer (ACE) observations of energetic particles in the 0.047–4.78 MeV range associated with shocks and discontinuities in the solar wind. Previous work found a strong correlation between coherent structures and energetic particles measured by ACE/EPAM. Coherent structures are identified using the Partial Variance of Increments (PVI) method, which is essentially a normalized vector increment. The correlation was based on a superposed epoch analysis using over 12 years of data. Here, we examine many individual high-PVI events to better understand this association emphasizing intervals selected from data with shock neighborhoods removed. We find that in many cases the local maximum in PVI is in a region of rising or falling energetic particle intensity, which suggests that magnetic discontinuities may act as barriers inhibiting the motion of energetic particles across them.
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Magnetic properties of Cu 2 (MoO 4 )(SeO 3 ), an S = $\frac{1}{2}$ centrosymmetric antiferromagnet (AFM), were investigated using superconducting quantum interference device magnetometry, neutron diffraction, and magnetoelectric (ME) measurements. Here, the magnetic susceptibility measurements indicate a broad peak at ~50 K, followed by a phase transition into AFM order at T N = 23.6(1) K. Above T N , a fit to the Curie-Weiss law gives a Curie-Weiss temperature Θ CW = -68(1) K, suggesting the dominant AFM coupling. Neutron powder diffraction reveals that the Cu 2+ spins are aligned AFM along the c axis with weak noncollinearity under the magnetic space group of P2$^{'}_{1}$/c. The ME response indicates that a nondiagonal component of a ME tensor is active, supporting the simultaneous spatial and time reversal symmetry breaking under P2$^{'}_{1}$/c.
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