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Electronic structures of defects in ZnO: Hybrid density functional studies

Jun Hu、Binbin Pan2008-10-17The Journal of Chemical Physics

Theoretical investigation of the defect energy levels in band gap for ZnO is of great importance to understand the photoluminescence (PL) spectrum in experiment. However, the "band-gap" problem in the density functional calculations leads to incorrect evaluation of the defect levels inside the band gap. In this work,…

ZnO doping and propertiesCopper-based nanomaterials and applicationsGa2O3 and related materials

Lithium Salt Electride with an Excess Electron Pair—A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability

Fang Ma、Zhi‐Ru Li、Zhi-Ru Li 等 10 位作者2008-10-17The Journal of Physical Chemistry A

A new lithium salt electride with an excess electron pair is designed, for the first time, by means of doping two sodium atoms into the lithium salt of pyridazine. For this series of electride molecules, the structures with all real frequencies and the static first hyperpolarizability (beta 0) are obtained at the seco…

Advanced Chemical Physics StudiesNonlinear Optical Materials ResearchSynthesis and Properties of Aromatic Compounds

Positive and Negative Magnetodielectric Effects in A-Site Ordered (BiMn3)Mn4O12 Perovskite

Naoki Imamura、Maarit Karppinen、Teruki Motohashi 等 6 位作者2008-10-17Journal of the American Chemical Society

A-site ordered perovskite (BiMn3)Mn4O12 was synthesized through a high-pressure synthesis route at 5 GPa and found to exhibit two magnetic transitions and to show either a positive or a negative magnetodielectric effect depending on the temperature range/magnetic state.

Ferroelectric and Piezoelectric MaterialsMagnetic and transport properties of perovskites and related materialsMultiferroics and related materials

Controlling nucleation of the cyclic heteropolyanion {P 8 W 48 }: a cobalt-substituted phosphotungstate chain and network

Scott G. Mitchell、David Gabb、Chris Ritchie 等 6 位作者2008-10-17CrystEngComm

Two cyclic cobalt-substituted heteropolyoxometalates K15Li5[Co10(H2O)34(P8W48O184)]·54H2O (1) and K8Li12[Co10(H2O)44(P8W48O184)]·60H2O (2) have been synthesised from the reaction of Co(II) ions and the superlacunary {P8W48} polyanion in mildly acidic aqueous media. The cluster's anion cavities are filled with Co(II) a…

Metal-Organic Frameworks: Synthesis and ApplicationsPolyoxometalates: Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis

Role of the Hydrophobic Effect in the Transfer of Chirality from Molecules to Complex Systems: From Chiral Surfactants to Porphyrin/Surfactant Aggregates

Zoubir El‐Hachemi、Giovanna Mancini、Josep M. Ribó 等 4 位作者2008-10-17Journal of the American Chemical Society

The interaction between the achiral sulfonated porphyrin 5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin, H 2TPPS 4 (4-), and two chiral cationic surfactants has been studied by optical absorption, fluorescence, and circular dichroism (CD) spectroscopies. At surfactant concentrations above the critical micellar concen…

DNA and Nucleic Acid ChemistryPorphyrin and Phthalocyanine ChemistryProtein Interaction Studies and Fluorescence Analysis

Direct Observation of the Transition Point Between Quasi‐Spherical and Cubic Nanoparticles in a Two‐Step Seed‐Mediated Growth Method

Ekaterina Dovgolevsky、Hossam Haick2008-10-17Small

An aqueous seed-mediated growth method is adapted to explore the shape transformation of quasi-spherical Au seeds to nanocubes in a direct and continuous manner. Quenching the growth process at varied reaction-duration times and exploring the intermediate products by high-resolution transmission electron microscopy an…

Gold and Silver Nanoparticles Synthesis and ApplicationsQuantum Dots Synthesis And PropertiesNanocluster Synthesis and Applications

Critical Issues of Current Research on the Dynamics Leading to Glass Transition

S. Capaccioli、Mohamed Shahin Thayyil、K. L. Ngai2008-10-17The Journal of Physical Chemistry B

Glass transition is still an unsolved problem in condensed matter physics and chemistry. In this paper, we critically reexamine experimental data and theoretical interpretations of dynamic properties of various processes seen over a wide time range from picoseconds to laboratory time scales. In order of increasing tim…

Material Dynamics and PropertiesThermodynamic properties of mixturesPhotochemistry and Electron Transfer Studies

A magic triangle for experimental phasing of macromolecules

Tobias Beck、Andrius Krasauskas、Tim Gruene 等 4 位作者2008-10-17Acta Crystallographica Section D Biological Crystallography

Obtaining phase information for the solution of macromolecular structures is still one of the bottlenecks in X-ray crystallography. 5-Amino-2,4,6-triiodoisophthalic acid (I3C), in which three covalently bound iodines form an equilateral triangle, was incorporated into proteins in order to obtain phases by single-wavel…

Protein Structure and DynamicsEnzyme Structure and FunctionPorphyrin Metabolism and Disorders

Influence of Binding‐Site Density in Wet Bioadhesion

Jijun Wang、Muhammad Nawaz Tahir、Michael Kappl 等 8 位作者2008-10-17Advanced Materials

The biomimetic adhesion polymer poly[(dopamine acrylamide)-co-(butylamine acrylamide)] shows strong adhesion even in aqueous environments. With single-molecule atomic force microscopy experiments, we show that the adhesion force does not depend on the density of the functional dopamine groups.

Polymer Surface Interaction StudiesForce Microscopy Techniques and ApplicationsAdhesion, Friction, and Surface Interactions

Broadband light scattering of two relaxation processes in relaxor ferroelectric0.93Pb(Zn1/3Nb2/3)O3−0.07PbTiO3single crystals

Shinya Tsukada、Seiji Kojima2008-10-17Physical Review B

Dynamical properties of relaxor ferroelectric $0.93\text{Pb}({\text{Zn}}_{1/3}{\text{Nb}}_{2/3}){\text{O}}_{3}\text{\ensuremath{-}}0.07{\text{PbTiO}}_{3}$ single crystals have been studied by the broadband inelastic light scattering from gigahertz to terahertz frequency range. The longitudinal- and transverse-acoustic…

Ferroelectric and Piezoelectric MaterialsMultiferroics and related materialsPhotorefractive and Nonlinear Optics

Possible pairing states of the Fe-based superconductors

Yunkyu Bang、Han-Yong Choi2008-10-17Physical Review B

We consider the minimal two-band model for the Fe-based superconductors with a phenomenological pairing interaction which mimics short-range antiferromagnetic fluctuations. Two superconducting (SC) gap solutions are found to exist with the model: sign-changing $s$-wave gap ($\ifmmode\pm\else\textpm\fi{}s$ wave) and do…

Physics of Superconductivity and MagnetismRare-earth and actinide compoundsIron-based superconductors research

ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

Adri C. T. van Duin、Boris V. Merinov、Sang Soo Han 等 5 位作者2008-10-17The Journal of Physical Chemistry A

Proton-conducting perovskites such as Y-doped BaZrO 3 (BYZ) are promising candidates as electrolytes for a proton ceramic fuel cell (PCFC) that might permit much lower temperatures (from 400 to 600 degrees C). However, these materials lead to relatively poor total conductivity ( approximately 10 (-4) S/cm) because of…

Advancements in Solid Oxide Fuel CellsFuel Cells and Related MaterialsThermal Expansion and Ionic Conductivity

Self-assembly and gelation properties of α-helix versus β-sheet forming peptides

Alberto Saiani、Aliyu Danmusa MOHAMMED、Henrich Frielinghaus 等 8 位作者2008-10-17Soft Matter

We have investigated the self-assembly and gelation properties of a set of four octa-peptides: AEAEAKAK, AEAKAEAK, FEFEFKFK and FEFKFEFK. The phenylalanine based peptides adopt β-sheet conformations in solution and the alanine based peptides form α-helices. No self-assembly in solution was observed for AEAKAEAK but AE…

Antimicrobial Peptides and ActivitiesSupramolecular Self-Assembly in MaterialsPolydiacetylene-based materials and applications

Influence of a novel β‐nucleating agent on the structure, morphology, and nonisothermal crystallization behavior of isotactic polypropylene

Wenchang Xiao、Peiyi Wu、Jiachun Feng 等 4 位作者2008-10-17Journal of Applied Polymer Science

Abstract The crystalline structure, morphology, and nonisothermal crystallization behavior of isotactic polypropylene (iPP) with and without a novel rare earth‐containing β‐nucleating agent (WBG) were investigated with wide‐angle X‐ray diffraction, polar optical microscopy, and differential scanning calorimetry. WBG c…

Polymer crystallization and propertiesPolymer Nanocomposites and Propertiesbiodegradable polymer synthesis and properties

Controlling Nanoparticle Location via Confined Assembly in Electrospun Block Copolymer Nanofibers

Vibha Kalra、Jinwoo Lee、Jung Hun Lee 等 7 位作者2008-10-17Small

Coaxial nanofibers with poly(styrene-block-isoprene) (PS-b-PI)/magnetite nanoparticles as core and silica as shell are fabricated using electrospinning.1-4 Thermally stable silica helps to anneal the fibers above the glass transition temperature of PS-b-PI and form ordered nanocomposite morphologies. Monodisperse magn…

Advanced Polymer Synthesis and CharacterizationPolymer Nanocomposites and PropertiesBlock Copolymer Self-Assembly

One-Step Synthesis of High-Quality Gradient CdHgTe Nanocrystals: A Prerequisite to Prepare CdHgTe−Polymer Bulk Composites with Intense Near-Infrared Photoluminescence

Haizhu Sun、Hao Zhang、Jie Ju 等 8 位作者2008-10-17Chemistry of Materials

We have demonstrated an efficient method to prepare high-quality CdHgTe alloyed nanocrystals (NCs) by making use of a large difference in the solubility between CdTe and HgTe in aqueous medium. The resultant NCs show a gradient quasi “core/shell” structure in which the “core” is rich in HgTe and the “shell” is rich in…

Perovskite Materials and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films

Amine-Rich Polyelectrolyte Multilayer Nanoreactors for in Situ Gold Nanoparticle Synthesis

Khek‐Khiang Chia、Robert E. Cohen、Michael F. Rubner2008-10-17Chemistry of Materials

In situ synthesis of inorganic clusters in polyelectrolyte multilayers (PEMs) has typically relied on free carboxylic acid groups as the binding sites, limiting the scheme to the loading of cationic precursor reagents. The use of amine groups for similar purposes has not been demonstrated because of the challenge of i…

Gold and Silver Nanoparticles Synthesis and ApplicationsPolymer Surface Interaction StudiesDendrimers and Hyperbranched Polymers

Control over Self-Assembly through Reversible Charging of the Aromatic Building Blocks in Photofunctional Supramolecular Fibers

Jonathan Baram、Elijah Shirman、Netanel Ben-Shitrit 等 8 位作者2008-10-17Journal of the American Chemical Society

Self-assembling systems, whose structure and function can be reversibly controlled in situ are of primary importance for creating multifunctional supramolecular arrays and mimicking the complexity of natural systems. Herein we report on photofunctional fibers self-assembled from perylene diimide cromophores, in which…

Supramolecular Chemistry and ComplexesLuminescence and Fluorescent MaterialsSupramolecular Self-Assembly in Materials

Exposure to Manufactured Nanostructured Particles in an Industrial Pilot Plant

Evangelia Demou、Philippe Peter、Stefanie Hellweg2008-10-17The Annals of Occupational Hygiene

OBJECTIVES: Nanomaterial production and the number of people directly in contact with these materials are increasing. Yet, little is known on the association between exposure and corresponding risks, such as pulmonary inflammation and oxidative stress. METHODS: Condensation Particle Counters, a DustTrak and Scanning M…

Nanoparticles: synthesis and applicationsAir Quality and Health ImpactsOccupational exposure and asthma

Superhydrophobic to Superhydrophilic Wetting Transition with Programmable Ion‐Pairing Interaction

Ho Sun Lim、Seung Goo Lee、Dae Ho Lee 等 6 位作者2008-10-17Advanced Materials

Smart surfaces with switchable wettability are fabricated by using facile surface roughness control with a galvanic cell displacement reaction and attaching polyelectrolyte brushes with quaternary ammonium groups. The reversible switch between superhydrophobicity and superhydrophilicity is achieved by direct counterio…

Surface Modification and SuperhydrophobicityPolymer Surface Interaction StudiesAdhesion, Friction, and Surface Interactions