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Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1-xSixC2 (0 LE x LE 1): First-principles study

M. S. Ali、A. K. M. A. Islam、M. M. Hossain 等 4 位作者2012-07-21arXiv

The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based on the density functional theory (DFT). The increase of some elastic parameters…

Materials Science

Carbon dioxide adsorption and activation on Ceria (110): A density functional theory study

Zhuo Cheng、Brent J. Sherman、Cynthia S. Lo2012-07-21arXiv

Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on CeO2 surfaces remain largely unknown. We use density functional theory, corrected…

Materials ScienceChemical Physicsphysics.comp-ph

Electro-elastic tuning of single particles in individual self-assembled quantum dots

Chris E. Kuklewicz、Ralph N. E. Malein、Pierre M. Petroff 等 4 位作者2012-07-21arXiv

We investigate the effect of uniaxial stress on InGaAs quantum dots in a charge tunable device. Using Coulomb blockade and photoluminescence, we observe that significant tuning of single particle energies (~ -0.5 meV/MPa) leads to variable tuning of exciton energies (+18 to -0.9 micro-eV/MPa) under tensile stress. Mod…

Mesoscale and Nanoscale PhysicsMaterials Science

Silver Nanoparticle—Algae Interactions: Oxidative Dissolution, Reactive Oxygen Species Generation and Synergistic Toxic Effects

Di He、Juan José Dorantes‐Aranda、T. David Waite2012-07-21Environmental Science & Technology

The short-term toxicity of citrate-stabilized silver nanoparticles (AgNPs) and ionic silver Ag(I) to the ichthyotoxic marine raphidophyte Chattonella marina has been examined using the fluorometric indicator alamarBlue. Aggregation and dissolution of AgNPs occurred after addition to GSe medium while uptake of dissolve…

Nanoparticles: synthesis and applicationsAdvanced Nanomaterials in CatalysisGraphene and Nanomaterials Applications

Structural and Theoretical Basis for Ligand Exchange on Thiolate Monolayer Protected Gold Nanoclusters

Christine L. Heinecke、Thomas W. Ni、Sami Malola 等 7 位作者2012-07-21Journal of the American Chemical Society

Ligand exchange reactions are widely used for imparting new functionality on or integrating nanoparticles into devices. Thiolate-for-thiolate ligand exchange in monolayer protected gold nanoclusters has been used for over a decade; however, a firm structural basis of this reaction has been lacking. Herein, we present…

Gold and Silver Nanoparticles Synthesis and ApplicationsNanocluster Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis

Lateral Heterogeneities in ZnO Electrodeposits and Their Impact on Electrical and Optical Properties

Tiju Thomas、Shawn Chatman、J. Wells 等 6 位作者2012-07-20ECS Solid State Letters

We demonstrate that ZnO/metal junctions, produced by a commonly used electrochemical oxidation procedure, are prone to lateral (two-dimensional) heterogeneities. These heterogeneities are not apparent in bulk structural measurements (such as X-ray diffraction data), but are evident in the electrodeposit's electrical (…

ZnO doping and propertiesGas Sensing Nanomaterials and SensorsElectronic and Structural Properties of Oxides

Bistable Molecular System via Intramolecular Electron Transfer: the First Cyclodimeric 1,2-Semiquinonato/Catecholatocobalt Complex Containing 1,4-Bis(dimethyl-3-pyridylsilyl)benzene

So Yun Moon、Sojung Lee、Young‐A Lee 等 4 位作者2012-07-20Bulletin of the Korean Chemical Society

Department of Chemistry, Chonbuk National University, Jeonju 561-756, KoreaReceived March 20, 2012, Accepted March 27, 2012Key Words : 1,4-Bis(dimethyl-3-pyridylsilyl)benzene, Bistable molecule, Cyclodimer, 3,5-Di- tert-butyl-1,2-benzoquinone, Intramolecular electron transferMetal complexes containing 1,2-semiquinonat…

Metal complexes synthesis and propertiesMesoporous Materials and CatalysisPorphyrin and Phthalocyanine Chemistry

The synthesis and properties of iron, ruthenium, and osmium octabutoxynaphthalocyanine

Jun Hwan Kim、Malcolm E. Kenney2012-07-20Journal of Porphyrins and Phthalocyanines

New series of iron, ruthenium, and osmium octabutoxynaphthalocyanines were synthesized by inserting corresponding metals into the metal-free octabutoxynaphthalocyanine. Although preparation of axial ligand-free iron octabutoxynaphthalocyanines was reported before, we could not reproduce the synthesis by following the…

Porphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsPorphyrin Metabolism and Disorders

On inferring liquid-liquid phase boundaries and tie lines from ternary mixture light scattering

Chris W. Wahle、David Ross、George M. Thurston2012-07-20The Journal of Chemical Physics

We investigate the possibility of using light scattering data in the single-phase regions of a ternary liquid mixture phase diagram to infer ternary mixture coexistence curves, and to infer tie lines joining the compositions of isotropic liquid phases in thermodynamic equilibrium. Previous analyses of a nonlinear ligh…

Phase Equilibria and ThermodynamicsMaterial Dynamics and PropertiesSpectroscopy and Quantum Chemical Studies

The Solvent Effects on the Formation of Polyynes by Laser Ablation

Young-Eun Park、Seung-Keun Shin、Seung Min Park2012-07-20Bulletin of the Korean Chemical Society

(≥ 99.0%), n-octane (≥ 99.0%). These solvents were purchased from Sigma-Aldrich and used without further purification. The surface of the graphite target was polished with 1200grade emery paper prior to laser irradiation using a Qswitched Nd:YAG laser (Continuum, Surelite I, λ = 1064 nm, pulse duration 5 ns) operated…

Diamond and Carbon-based Materials ResearchAtomic and Molecular PhysicsFullerene Chemistry and Applications

High resolution X‐ray diffraction study of single crystal diamond radiators

Guangliang Yang、Ken Livingston、R. T. Jones 等 4 位作者2012-07-20physica status solidi (a)

Abstract High quality single crystal diamond is widely used for generating highly polarized high energy photon beams in the photonuclear physics study. The quality of the diamond crystal has a vital effect on the polarization of the photon beam which should be as high as possible as required by the experiments at Jeff…

Laser-Plasma Interactions and DiagnosticsDiamond and Carbon-based Materials ResearchAdvanced X-ray Imaging Techniques

Note: Microsecond long atomistic simulation of supercooled water

Roman Shevchuk、Francesco Rao2012-07-20The Journal of Chemical Physics

A 3 μs long molecular dynamics simulation of the TIP4P-Ew water model is presented to investigate the relaxation properties of an atomistic model in the supercooled region below the temperature of homogeneous nucleation. This is an effort towards a better understanding of the equilibrium properties of the liquid phase…

Material Dynamics and PropertiesSolidification and crystal growth phenomenananoparticles nucleation surface interactions

Lattice Deformation in $a$-Plane ZnO Films Grown on $r$-Plane Al$_{2}$O$_{3}$ Substrates Grown by Plasma-Assisted Molecular-Beam Epitaxy

Seok-Kyu Han、D. C. Oh、Jung‐Hoon Song 等 6 位作者2012-07-20Applied Physics Express

The lattice deformation of a -ZnO films on r -plane Al 2 O 3 substrates, grown by plasma-assisted molecular-beam epitaxy (PAMBE), is strongly dependent on growth temperature: i) the unit cell volume is smaller than that of a reference ZnO bulk and it increases with the increase in growth temperature; ii) a -plane latt…

ZnO doping and propertiesGaN-based semiconductor devices and materialsGa2O3 and related materials

Negative giant magnetoresistance effect in single layered superparamagnetic polymer nanocomposite structures of poly(vinyl alcohol)–polyaniline/bismuth ferrite

T. Prabhakaran、J Hemalatha2012-07-20Smart Materials and Structures

Superparamagnetic polyaniline/bismuth ferrite (PANI/BFO) nanocomposite powder is synthesized through an in situ sol–gel polymerization method and it is embedded in non-magnetic poly(vinyl alcohol) (PVA) matrix to fabricate high performance flexible films. The interaction between PANI/BFO filler and PVA matrix and henc…

Supercapacitor Materials and FabricationConducting polymers and applicationsElectromagnetic wave absorption materials

The redox chemistry of copper tetraphenylporphyrin revisited

Magal Saphier、Tova Yifrah、Israel Zilbermann 等 8 位作者2012-07-20Journal of Porphyrins and Phthalocyanines

Mixing Cu(II)Cl 2 with free base tetraphenylporphyrin (( H 2 (TPP)) in dry deaerated 1,2-dichloroethane surprisingly yields a mixture of Cu(II) (TPP) and Cu(III) (TPP). The later is long-lived in the absence of water and slowly decomposes within days to yield Cu(II) (TPP). Furthermore, in the presence of air, a slight…

Porphyrin and Phthalocyanine ChemistryPhotochemistry and Electron Transfer StudiesMetal-Catalyzed Oxygenation Mechanisms

Influence of different templates on the morphology of mesoporous aluminas

Daniela Berger、Gina Traistaru、Cristian Matei2012-07-20Open Chemistry

Abstract Mesoporous alumina has many environmental applications as catalysts support and adsorption or separation material. We studied the synthesis conditions for the mesoporous alumina formation from aluminum isopropoxide in the presence of anionic (lauric and stearic acid), cationic (cetyltrimethylammonium bromide,…

Mesoporous Materials and CatalysisLayered Double Hydroxides Synthesis and ApplicationsAerogels and thermal insulation

Fabrication of Porous Carbon Spheres/Manganese Oxide Composite Electrodes for Electrochemical Capacitors

Guangcheng Wu、X. Guo、J. Zhou 等 7 位作者2012-07-20ECS Solid State Letters

Manganese oxide (MnO 2 ) has been successfully deposited on the surface of porous carbon spheres (CS) by in-situ co-precipitation. The electrochemical capacitive behaviors of the resulting ternary composites (MnO 2 /CS) as active electrode materials have been investigated in 0.1 M Na 2 SO 4 by different electrochemica…

Advancements in Battery MaterialsSupercapacitor Materials and FabricationAdvanced battery technologies research

New copolymers of a tautomerizable β‐ketonitrile monomer: Synthesis, characterization and solution tautomerism

Juan M. Giussi、Patricia E. Allegretti、M. Susana Cortizo2012-07-20Journal of Polymer Science Part A Polymer Chemistry

Abstract The monomer 2‐methyl‐3‐oxo‐5‐phenyl‐4‐pentenonitrile (MOP) was prepared by reaction of ethyl cinnamate and propionitrile in alkaline mixture. This monomer exhibits three possible tautomeric forms. The tautomeric equilibria of MOP and its copolymers with styrene in different solvents were analyzed by 1 H NMR s…

Multicomponent Synthesis of HeterocyclesInorganic and Organometallic ChemistrySynthesis and properties of polymers

Preparation and properties of novel poly(propylene oxide)‐block‐polylactide‐based polyurethane foams

Yan Ma、Dongmei Yang、Wenpeng Shi 等 7 位作者2012-07-20Polymer Engineering and Science

Abstract A novel degradable flexible polyurethane (PU) foam was prepared by varying the ratio of poly(propylene oxide) (PPO) and triarm poly(propylene oxide)‐ block ‐polylactide copolymer (PPO‐ b ‐PLA), and was compared with conventional PU foams based on toluene diisocyanate (TDI) and PPO. Fourier transform infrared…

biodegradable polymer synthesis and propertiesPolymer composites and self-healingCarbon dioxide utilization in catalysis

Vesicular Structures Self‐Assembled from Oligonucleotide‐Polymer Hybrids: Mechanical Prevention of Bacterial Colonization Upon their Surface Tethering Through Hybridization

Nicolas Cottenye、Karine Anselme、Lydie Ploux 等 4 位作者2012-07-20Advanced Functional Materials

Abstract In order to design soft coatings, surface tethering of vesicular structures self‐assembled from oligonucleotide‐polymer hybrids is achieved through hybridization. Watson‐Crick base‐pairing occurs between the nucleotide sequences involved in the self‐assembly and their surface‐tethered complementary sequences.…

Bacterial biofilms and quorum sensingPolymer Surface Interaction StudiesAcoustic Wave Resonator Technologies