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Ab initio Theoretical Investigation of Phthalocyanine−Semiconductor Hybrid Systems

Giuseppe Mattioli、F. Filippone、Paolo Giannozzi 等 5 位作者2009-09-16Chemistry of Materials

In the present study, an extensive investigation of the molecule−surface interaction in hybrid systems formed by phthalocyanines (Pcs) and inorganic semiconductors (IS) has been performed by using ab initio theoretical methods. The aim of this study is to provide a framework to design effectively coupled Pcs/IS system…

Porphyrin and Phthalocyanine ChemistryMolecular Junctions and NanostructuresPhotochemistry and Electron Transfer Studies

Thermal expansion ofLaFeAsO1−xFx: Evidence for high-temperature fluctuations

L. Wang、U. Köhler、N. Leps 等 11 位作者2009-09-16Physical Review B

We present measurements of the thermal expansion coefficient $\ensuremath{\alpha}$ of polycrystalline ${\text{LaFeAsO}}_{1\ensuremath{-}x}{\text{F}}_{x}$ $(x\ensuremath{\le}0.1)$. The magnetic and structural transitions of the samples with $x\ensuremath{\le}0.04$ give rise to large anomalies in $\ensuremath{\alpha}(T)…

Rare-earth and actinide compoundsCorporate Taxation and AvoidanceIron-based superconductors research

Crystal lattice desolvation effects on the magnetic quantum tunneling of single-molecule magnets

Gage Redler、Christos Lampropoulos、Subhadeep Datta 等 8 位作者2009-09-16Physical Review B

High-frequency electron paramagnetic resonance (HFEPR) and alternating current (ac) susceptibility measurements are reported for a new high-symmetry ${\text{Mn}}_{12}$ complex, $[{\text{Mn}}_{12}{\text{O}}_{12}{({\text{O}}_{2}{\text{CCH}}_{3})}_{16}{({\text{CH}}_{3}\text{OH})}_{4}]\ensuremath{\cdot}{\text{CH}}_{3}\tex…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryLanthanide and Transition Metal Complexes

Cluster size effects on sintering, CO adsorption, and implantation in Ir/SiO2

William E. Kaden、William A. Kunkel、Scott L. Anderson2009-09-16The Journal of Chemical Physics

A series of planar model catalysts have been prepared via deposition of Ir(n) (+) on thermally grown amorphous SiO(2)/Si(100) and ion scattering spectroscopy was used to probe surface structure as a function of cluster size, impact energy, and surface temperature. Deposition of Ir(2) or Ir(10) at low energies and room…

ZnO doping and propertiesCatalytic Processes in Materials ScienceSemiconductor materials and devices

Adhesion Dynamics for Cellulose Nanocomposites

Niklas Nordgren、Hanna Lönnberg、Anders Hult 等 5 位作者2009-09-16ACS Applied Materials & Interfaces

The efficiency of poly(ε-caprolactone) (PCL) as a matrix polymer for cellulose nanocomposites has been investigated at the macromolecular contact level using atomic force microscopy in a colloidal probe configuration. Model cellulose microspheres grafted with PCL were prepared via ring-opening polymerization. Force me…

Surface Modification and SuperhydrophobicityNanocomposite Films for Food PackagingAdvanced Cellulose Research Studies

Understanding Structure–Performance Relationships in Oxidic Catalysts: Controlling Shape and Tuning Performance

Jeroen A. van Bokhoven2009-09-16ChemCatChem

Morphabulous: Heterogeneous catalysts often consist of nanosized metal or metal oxide particles and the morphology of these crystals is crucial to their performance. By controlling the synthetic conditions, the shape of the crystals can be varied, which affects the exposed surfaces and ultimately influences the proper…

Catalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsCopper-based nanomaterials and applications

Resonant tunneling through S- and U-shaped graphene nanoribbons

Z Z Zhang、Zhenhua Wu、Kai Chang 等 4 位作者2009-09-16Nanotechnology

We theoretically investigate resonant tunneling through S- and U-shaped nanostructured graphene nanoribbons. A rich structure of resonant tunneling peaks is found emanating from different quasi-bound states in the middle region. The tunneling current can be turned on and off by varying the Fermi energy. Tunability of…

Carbon Nanotubes in CompositesGraphene research and applicationsGraphene and Nanomaterials Applications

Influence of Double Hydrogen Bonds and Alkyl Chains on the Gelation of Nonchiral Polyurethane Model Compounds: Sheets, Eaves Trough, Tubes and Oriented Fibers

Shalini Khanna、Mostofa K. Khan、P. R. Sundararajan2009-09-16Langmuir

We describe the gelation, upon self-assembly of a series of nonchiral molecules, resulting in tubular morphology of the fibers. These are biscarbamates, which are model compounds for polyurethanes with two hydrogen bonding groups separated by a (CH(2))(6) spacer and symmetrically substituted with alkyl chains on eithe…

Luminescence and Fluorescent MaterialsSupramolecular Self-Assembly in MaterialsPolydiacetylene-based materials and applications

Why the Chromyl Bond Is Stronger Than the Perchromyl Bond in High-Valent Oxochromium(IV,V) Complexes of Tris(pentafluorophenyl)corrole

Roman S. Czernuszewicz、Vicky Mody、Arkadiusz Czader 等 5 位作者2009-09-16Journal of the American Chemical Society

Resonance Raman (RR) spectroscopy and density functional theory (DFT) calculations of oxochromium(IV,V) derivatives of 5,10,15-tris(pentafluorophenyl)corrole (tpfpc) are shown to provide useful information about the relative strength of the metal-oxo bond in high-valent Cr(IV) versus Cr(V) corroles. Isotope labeling o…

Magnetism in coordination complexesPorphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation Mechanisms

Concentration State Dependence of the Rheological and Structural Properties of Reconstituted Silk

Chunli Mo、Chris Holland、David Porter 等 5 位作者2009-09-16Biomacromolecules

The ability to control the processing of artificial silk is key to the successful application of this important and high performance biopolymer. Understanding where our current reconstitution process can be improved will not only aid us in the creation of better materials, but will also provide insight into the natura…

Silk-based biomaterials and applicationsPhytochemical compounds biological activitiesBiochemical and Structural Characterization

Zeta Potential and Surface Physico-chemical Properties of Atmospheric Air-plasma-treated Polyester Fabrics

Lamei Guo、Christine Campagne、Anne Perwuelz 等 4 位作者2009-09-16Textile Research Journal

The effects of atmospheric air-plasma treatments on woven polyester (PET) textile structures were studied by surface analysis methods: zeta potential, X-ray photoemission spectroscopy (XPS), wettability and capillarity methods. The zeta potential of the fabrics was based on the established principles of streaming pote…

Surface Modification and SuperhydrophobicityAdvanced Sensor and Energy Harvesting MaterialsElectrospun Nanofibers in Biomedical Applications

Nanoclay‐reinforced syntactic foams: Flexure and thermal behavior

Mrinal C. Saha、Sabrina Nilufar2009-09-16Polymer Composites

Abstract Syntactic foams containing 60 vol% of hollow glass microballoons in epoxy matrix are modified with untreated nanoclays using combined mechanical and ultrasonication methods. Effects of nanoclays on flexure and thermal behavior of syntactic foams are investigated by adding different amount of nanoclays in the…

Polymer Nanocomposites and PropertiesPolymer composites and self-healingPolymer Foaming and Composites

Plasmon‐Mediated Synthesis of Silver Triangular Bipyramids

Jian Zhang、Shuzhou Li、Jinsong Wu 等 5 位作者2009-09-16Angewandte Chemie

Wunschfarben: Monodisperse rechtwinklig-dreieckige Silber-Bipyramiden (siehe SEM-Bild) wurden durch photoinduzierte Synthese in hohen Ausbeuten erhalten. Die Kantenlänge der Bipyramiden lässt sich einfach über die Wellenlänge des Anregungslichts steuern (siehe Diagramm).

Gold and Silver Nanoparticles Synthesis and ApplicationsPlasmonic and Surface Plasmon ResearchNanocluster Synthesis and Applications

Thermally conductive boron nitride/SEBS/EVA ternary composites: “Processing and characterization”

Sebnem Kemaloglu、Güralp Özkoç、Ayşe Aytaç2009-09-16Polymer Composites

Abstract The aim of this study is to investigate the effect of hexagonal boron nitride (BN) particle shape/size and loading level on the thermal, mechanical, electrical properties, and morphology of styrene‐ethylene‐butylene‐styrene terpolymer (SEBS)/poly(ethylene‐ co ‐vinyl acetate) (EVA) blends to be used as thermal…

Polymer Nanocomposites and PropertiesThermal properties of materialsPolymer Nanocomposite Synthesis and Irradiation

Photoluminescent Silica Nanotubes and Nanodisks Prepared by the Reverse Micelle Sol−Gel Method

S. Banerjee、Anindya Datta2009-09-16Langmuir

The reverse micelle sol-gel method was used earlier to prepare silica nanotubes, in aerosol OT/n-heptane/water microemulsions containing FeCl(3). The present communication reports the remarkable effect of the amount of water in the microemulsions on the shape, size, and spectral properties of the silica nanostructures…

Quantum Dots Synthesis And PropertiesPhotonic Crystals and ApplicationsMesoporous Materials and Catalysis

Shape Evolution of Octahedral and Triangular Platelike Silver Nanocrystals from Cubic and Right Bipyramidal Seeds in DMF

Masaharu Tsuji、Yoshinori Maeda、Sachie Hikino 等 9 位作者2009-09-16Crystal Growth & Design

Octahedral and triangular platelike silver (Ag) nanocrystals were synthesized using cubic and right bipyramidal nanocrystals as seeds using a two-step preparation method. First, cubic and right-triangular bipyramidal Ag nanocrystals with {100} facets were prepared by reducing AgNO 3 in ethylene glycol (EG) in the pres…

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

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory

Shubin Liu、Tonglei Li、Paul W. Ayers2009-09-16The Journal of Chemical Physics

In analogy to the electrophilicity, we define potentialphilicity indicators that represent energetically favorable ways to change the external potential of a molecule at fixed electron number. Similarly, we define a potentialphobicity to represent the least favorable way to change the external potential of a molecule.…

Computational Drug Discovery MethodsMachine Learning in Materials ScienceThermal and Kinetic Analysis

Chiral Water‐Soluble Perylenediimides

Cordula D. Schmidt、Christoph Böttcher、Andreas Hirsch2009-09-16European Journal of Organic Chemistry

Abstract For the first time the synthesis of covalently linked very water‐soluble chiral perylenediimides (PDIs) is presented. The PDIs carry the amino acids alanine or lysine as imide substituents, respectively, which are coupled to Newkome‐type dendrimers acting as hydrophilic groups. The tert ‐butyl‐protected precu…

Luminescence and Fluorescent MaterialsSynthesis and Properties of Aromatic CompoundsCovalent Organic Framework Applications

Heterospin Single‐Molecule Magnets Based on Terbium Ions and TCNQF4 Radicals: Interplay between Single‐Molecule Magnet and Phonon Bottleneck Phenomena Investigated by Dilution Studies

Nazario López、Andrey V. Prosvirin、Hanhua Zhao 等 5 位作者2009-09-16Chemistry - A European Journal

A series of isostructural compounds with formula [M(TCNQF(4))(2)(H(2)O)(6)]TCNQF(4)3 H(2)O (M=Tb (1), Y (2), Y:Tb (74:26) (3), and Y:Tb (97:3) (4); TCNQF(4)= tetrafluorotetracyanoquinodimethane) were prepared and their magnetic properties investigated. Compounds 1, 3, and 4 show the beginning of a frequency-dependent…

Magnetism in coordination complexesLanthanide and Transition Metal ComplexesOrganic and Molecular Conductors Research

Thermal, mechanical, and rheological properties of biodegradable polybutylene succinate/carbon nanotubes nanocomposites

Fathilah Ali、Raja Mohan2009-09-16Polymer Composites

Abstract Biodegradable poly(butylene succinate)/carbon nanotubes nanocomposites were prepared by melt mixing process, and the influence of carbon nanotubes on the properties of the nanocomposites was investigated. Differential scanning calorimetry showed that crystallization temperature ( T c ) increase with increasin…

Carbon Nanotubes in CompositesPolymer crystallization and propertiesPolymer Nanocomposites and Properties