We report a facile method to fabricate CuNi nano-octahedra and nanocubes using a colloidal synthesis approach. The CuNi nanocrystals terminated with exclusive crystallographic facets were controlled and achieved by a group of synergetic capping ligands in a hot solution system. Specifically, the growth of {111}-bounded CuNi nano-octahedra is derived by a thermodynamic control, whereas the generation of {100}-terminated CuNi nanocubes is steered by a kinetic capping of chloride. Using a reduction of 4-nitrophenol with sodium borohydride as a model reaction, CuNi nano-octahedra and nanocubes demonstrated a strong facet-dependence due to their different surface energies although both exhibited remarkable catalytic activity with the high rate constant over mass (k/m). A kinetic study indicated that this is a pseudo first-order reaction with an excess of sodium borohydride. CuNi nanocubes as the catalysts showed better catalytic performance (k/m = 385 s-1•g-1) than the CuNi nano-octahedra (k/m = 120 s-1•g-1), indicating that 4-nitrophenol and hydrogen were adsorbed on the {100} facets with their molecules parallel to the surface much easier than those on {111} facets.

In this work, we investigate misfit dislocations in PbTe/PbSe heteroepitaxial systems using the concurrent atomistic–continuum (CAC) method. A potential model containing the long-range Coulombic interaction and short-range Buckingham potential is developed for the system. By considering the minimum potential energy of relaxed interface structures for various initial conditions and PbTe layer thicknesses, the equilibrium structure of misfit dislocations and the dislocation spacings in PbTe/PbSe(001) heteroepitaxial thin films are obtained as a function of the PbTe layer thicknesses grown on a PbSe substrate. The critical layer thickness above which misfit dislocations inevitably form, the structure of the misfit dislocations at the interfaces, and the dependence of average dislocation spacing on PbTe layer thickness are obtained and discussed. The simulation results provide an explanation for the narrowing of the spread of the distribution of misfit dislocation spacing as layer thickness increases in PbTe/PbSe(001) heteroepitaxy.

The influence of the content of trifluoroacetate (TFA), in the precursor solution, on the critical current density (Jc) of YBa2Cu3O7−x (YBCO) superconducting films was investigated. We found that a TFA/Ba ratio of 0.68 is optimal to obtain high-performance YBCO films. Using this optimal solution, we then developed an ultraviolet (UV) light soaking technique to prepare YBCO films. This resulted in the constituent elements being uniformly distributed in the films, and this then enabled enhanced Jc. The addition of water vapor during the UV soaking process decreased the content of carbon residue in the films, and further increased the Jc of the resulting YBCO films.

This work presents the recent progress in the development of the concurrent atomistic-continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses propagating across grain boundaries and phase interfaces, as well as the interactions between phonons and moving dislocations, are provided to demonstrate the capabilities of CAC. The simulation results provide visual evidence and reveal the underlying physics of a variety of phenomena, including phonon focusing, wave interference, dislocation drag, interfacial Kapitza resistance caused by quasi-ballistic phonon transport, etc. A new method to quantify fluxes in transient transport processes is also introduced.

The evolution of arid environments in northern China was a major environmental change during the Quaternary. Here we present the dating and environmental proxy results from a 35 m long core (A-WL10ZK-1) collected from the Ulan Buh Desert (UBD), along with supplemental data from four other cores. The UBD is one of the main desert dune fields in China and our results indicate the UBD has undergone complex evolution during the late Quaternary. Most of the present UBD was covered by a Jilantai-Hetao Mega-paleolake lasting until ~ 90 ka ago. A sandy desert environment prevailed throughout the UBD during the last glacial period and early Holocene. A wetland environment characterized by the formation of numerous interdunal ponds in the northern UBD occurred at ~ 8–7 ka, although a dune field persisted in the southern UBD. The modern UBD landscape formed after these wetlands dried up. During the last 2000 years, eolian sand from the Badain Jaran Desert has invaded the northern UBD, while farming and overgrazing resulted in the formation of the eastern UBD. We suggest that the formation of UBD landforms is related to the disintegration of the megalake Jilantai-Hetao and to summer monsoon changes during the last glaciation and Holocene.

The poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) based ferroelectric and relaxor materials have been proved to be good electrocaloric (EC) materials. To further enhance the EC effect in ferroelectric relaxor terpolymer poly(vinylidene fluoride–trifluoroethylene-chlorofluoroethylene) (P(VDF-TrFE-CFE)), composites such as polymer-polymer blends and nanocomposites filled with inorganic nanoparticles are fabricated and investigated. It is found that the addition of small amount of filler (such as P(VDF-TrFE) or nano-ZrO2) can increase terpolymer’s crystallinity and enhance its relaxor behavior through interface couplings. The increased crystallinity and enhanced relaxor behavior together result in enhanced electrocaloric effect. The results demonstrate the promise of composite approaches in tailoring and enhancing ECE in the relaxor terpolymers.

UV exposure of dye-sensitized solar cells (DSCs) results in a loss of triiodide from the electrolyte and this is as a result of direct band gap excitation of the TiO2 semiconductor. The UV stability of a typical electrolyte composition is explored further and the results show that the electrolyte is very stable to UV irradiation in the absence of TiO2 but experiences rapid triiodide loss in its presence. Furthermore, the effect of a periodic triiodide regeneration technique, applied to UV exposed DSCs, is investigated and whilst this treatment does not appear to be able to permanently reverse triiodide loss in UV exposed cells, devices that are periodically regenerated, maintain higher average photocurrents over the UV exposure period.

We present low-temperature inelastic neutron scattering spectra collected on two metal oxide nanoparticle systems, isostructural TiO2 rutile and SnO2 cassiterite, between 0-550 meV. Data were collected on samples with varying levels of water coverage, and in the case of SnO2, particles of different sizes. This study provides a comprehensive understanding of the structure and dynamics of the water confined on the surface of these particles. The translational movement of water confined on the surface of these nanoparticles is suppressed relative to that in ice-Ih and water molecules on the surface of rutile nanoparticles are more strongly restrained that molecules residing on the surface of cassiterite nanoparticles. The INS spectra also indicate that the hydrogen bond network within the hydration layers on rutile is more perturbed than for water on cassiterite. This result is indicative of stronger water-surface interactions between water on the rutile nanoparticles than for water confined on the surface of cassiterite nanoparticles. These differences are consistent with the recently reported differences in the surface energy of these two nanoparticle systems.

Al2O3 films are grown by atomic layer deposition (ALD) using trimethylaluminum and water as precursors on HF-last and NH3 plasma pretreatment Si substrates. The thickness, surface roughness, and density of Al2O3 films as well as the nature of their interlayers with Si substrates are characterized by x-ray reflectivity and spectroscopic ellipsometry techniques. The growth rates of Al2O3 films are 1.1 Å/cycle and 1.3 Å/cycle, respectively, on HF-last and NH3-plasma-nitrided surfaces. Al2O3 layer densities are rather independent of the number of growth cycles in all cases. The interfacial film thickness increases with the number of ALD cycles when deposited on an HF-last Si substrate. However, because SiOxNy inhibits oxygen diffusion, the interfacial film thickness is independent of the number of ALD cycles on the nitrided Si substrate.

Schizophrenia is characterized by profound disturbances in cognition, emotion, and social functioning. Catechol-O-methyl transferase (COMT) is the important enzyme for the metabolism of monoamines, which play important part in the pathogenesis of schizophrenia. COMT exists in high and low activity forms. The low activity form was found to be an amino acid substitution (Val-108-Met), which reduces the thermostability of the enzyme. This genetic polymorphism has been reported to be associated with schizophrenia and its associated clinical features (Li et al., 1996).

We investigated adsorption and dissociation of water and HfCl4 on a Ge/Si(100) −(2 × 1) surface with a density-functional theory. The Si–Ge and Ge–Ge homodimers are used to represent the Si1−xGex surface. (i) Water first adsorbs on the bare Ge/Si(100) − (2 × 1) surface and then dissociates into OH and H. The activation energy for adsorption of water on the Ge–Ge homodimer is much higher than that on the Si–Ge heterodimer. (ii) HfCl4 dissociates upon adsorption on the Ge/Si(100) − (2 × 1) surface into HfCl3 and Cl. No net activation barrier exists during the adsorption of HfCl4 on both SiGe surface dimers. The molecular adsorption state is found to be metastable according to the calculation, which implies that the reaction tends to move toward to the product rather than trapping in HfCl4 adsorbed state. The difference in the potential energy surface between reactions on Si–Ge and Ge–Ge dimers is due to different bond strengths.

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.

Late Ordovician to earliest Silurian is an important geological period marked by large geological and biological events. However, the strata and fossils of this interval are not complete in many parts of the world. Based on studies of 43 sites in South China, in particular the continuous sections on the Yangtze platform, we recognize a complete succession including seven graptolite zones and two shelly faunas. In ascending order, the graptolite zones are the Dicellograptus complanatus, Dicellograptus complexus, Paraorthograptus pacificus (including Lower Subzone, Tangyagraptus typicus Subzone and Diceratograptus mirus Subzone), Normalograptus extraordinarius–Normalograptus ojsuensis, Normalograptus persculptus, Akidograptus ascensus and Parakidograptus acuminatus zones. The shelly faunas are the Foliomena–Nankinolithus and Hirnantia faunas, which may be correlated with D. complanatus Zone and N. extraordinarius–N. ojsuensis to part of N. persculptus zones respectively. The biozonation through this interval from the Yangtze region can be correlated with that of other parts of the world such as Dob's Linn in Scotland, Spain and Portugal, Thuringia–Saxonia–Bavaria, Bohemia, Poland, Kazakhstan, Kolyma, Malaya Peninsula, Yukon, Canadian Arctic Islands, Nevada, Argentina, Niger and Victoria, Australia. The Hirnantian Substage, which has been proposed by us recently, includes the N. extraordinarius–N. ojsuensis Zone, Hirnantia fauna and N. persculptus Zone. The base of the Hirnantian Substage is marked by the First Appearance Data (FADs) of N. extraordinarius and N. ojsuensis, which have been determined to be synchronous on a global scale.

β–Sialon has been prepared by SHS (Self-propagating High-temperature Synthesis) with Si, Al, Al2O3, and β–Si3N4 under high nitrogen pressure. Rod-like crystals of b–Sialon with an aspect ratio of 4–15 and whiskers with various aspect ratios were obtained in the process. Considering the morphologies of the products, it is concluded that VLS (vapor-liquid-solid) is the predominant mechanism of the formation of rod-like crystals and whiskers.

Two mercury tellurium compounds [Mn(en)3]2Hg2Te9 and {[Mn(en)3]2Cl2}(Hg2Te4) have been synthesized at 180°C by solvothermal reactions using ethylenediamine as solvent. Single crystal X-ray diffraction analyses show that both compounds crystallize in monoclinic system, space group P21/c (no. 14) with four formula units in the unit cell. The cell dimensions are: a = 12.019(1) Å, b = 28.731(4) Å, c = 18.267(4) Å, β = 98.04(1)°, V = 6246(2) Å3 for [Mn(en)3]2Hg2Te9 and a = 15.720(3) Å, b = 16.812(3) Å, c = 15.224(3) Å, β= 114.31(1)°, V = 3668(1) Å3 for {[Mn(en)3]2Cl2}(Hg2Te4).[Mn(en)3]2Hg2Te9 contains pseudo one-dimensional chains of weakly bound (Hg2Te9)4− Zintl anions. The structure of {[Mn(en)3]2Cl2}(Hg2Te4) contains one-dimensional chains of Zintl anion 1 ∞ [(Hg2Te4)2−] formed by linking five-membered rings Hg2Te3 through bridging Te atoms. In both structures ethylenediamine incorporates into the manganese complex cation as bidentate ligand.