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Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids

Raffaele Guido Della Valle、Elisabetta Venuti1998-05-05arXiv

We present Molecular Dynamics (MD), Quasi Harmonic Lattice Dynamics (QHLD) and Energy Minimization (EM) calculations for the crystal structure of Ne, Ar, Kr and Xe as a function of pressure and temperature. New Lennard-Jones (LJ) parameters are obtained for Ne, Kr and Xe to reproduce the experimental pressure dependen…

Materials Science

Fiberglass Pipe for Dry Deluge and Confined Space Service

Joie L. Folkers1998-05-04Offshore Technology Conference

Abstract Fiberglass piping has typically been prohibited from use in dry deluge fire protection systems and in confined spaces for reasons of flammability, smoke density and toxicity. Advanced resin technology has emerged which breaks through these barriers. The .light weight, corrosion resistance and low maintenance…

Fire dynamics and safety researchEngineering and Material Science ResearchTransportation Safety and Impact Analysis

Study of the spontaneous magnetic phases in

R.M. Galéra、M. Amara、P. Morin 等 4 位作者1998-05-04Journal of Physics Condensed Matter

The -type cubic compound, , undergoes below a spontaneous magnetic transition at . The magnetic phase diagrams have been determined from the magnetization curves measured on a single crystal in fields up to 10 T. The corresponding magnetic structures have been determined from neutron diffraction studies on the same cr…

Magnetic Properties and ApplicationsMagnetic Properties of AlloysElectromagnetic Effects on Materials

Ein dendritischer Makrocyclus als organisches High-spin-Polyradikal mitS=10-Grundzustand

Andrzej Rajca、Jirawat Wongsriratanakul、Suchada Rajca 等 4 位作者1998-05-04Angewandte Chemie

Als ferromagnetisch gekoppeltes Spinpentamer wurde das makrocyclische Polyradikal 1 konzipiert. Für diesen Kohlenwasserstoff ergaben Magnetisierungsmessungen einen durchschnittlichen Spin von S = 10 im Grundzustand, was der bislang größten für ein organisches Molekül gemessenen Spinquantenzahl entspricht. Ar = tBuC6H4.

Magnetism in coordination complexesMolecular Junctions and NanostructuresSynthesis and Properties of Aromatic Compounds

A New “Old” Sodium Boride: Linked Pentagonal Bipyramids and Octahedra in Na3B20

Barbara Albert1998-05-04Angewandte Chemie International Edition

The title compound is not a hexaboride, as was believed for many years. It is therefore not surprising that its structure also contains a novelty: for the first time a pentagonal B7 bipyramid (shown on the right) has been identified as part of the framework of boron atoms in a solid-state compound.

Rare-earth and actinide compoundsBoron and Carbon Nanomaterials ResearchInorganic Chemistry and Materials

Debye temperature, anharmonic thermal motion and oxygen non-stoichiometry in yttria stabilized cubic zirconia

Erich H. Kisi、Yuxiang Ma1998-05-04Journal of Physics Condensed Matter

The temperature dependence of the Debye-Waller factors of a 9.4 mol% stabilized cubic ceramic was studied in the range 4-1923 K using neutron powder diffraction. It was found that the data could not be modelled on a harmonic Debye-like model with an additive static disorder component but are significantly anharmonic.…

Thermal and Kinetic AnalysisNuclear materials and radiation effectsX-ray Diffraction in Crystallography

Micelle-Bound Metalloporphyrins as Highly Selective Catalysts for the Epoxidation of Alkenes

Donato Monti、Pietro Tagliatesta、Giovanna Mancini 等 4 位作者1998-05-04Angewandte Chemie International Edition

The porphyrin–surfactant interaction determines the activity of the title catalysts. Amphiphilic porphyrin derivatives (e.g. 1 with M=MnCl, R=CH2CH2(OCH2CH2)2OH) are easy to prepare and can be included in micellar phases.

Porphyrin and Phthalocyanine ChemistryMetal-Catalyzed Oxygenation MechanismsSurface Chemistry and Catalysis

Level-Spacing Distributions of Planar Quasiperiodic Tight-Binding Models

Jianxin Zhong、Uwe Grimm、Rudolf A. Römer 等 4 位作者1998-05-04Physical Review Letters

We study statistical properties of energy spectra of two-dimensional quasiperiodic tight-binding models. Taking into account the symmetries of models defined on various finite approximants of quasiperiodic tilings, we find that the underlying universal level-spacing distribution is given by the Gaussian orthogonal ran…

Theoretical and Computational PhysicsQuantum chaos and dynamical systemsQuasicrystal Structures and Properties

Evidence for Jahn - Teller polaron formation and spin-cluster-assisted variable-range-hopping conduction in

P. S. Anil Kumar、P. A. Joy、S. K. Date1998-05-04Journal of Physics Condensed Matter

Resistivity (15 - 710 K), magnetization (80 - 723 K), and calorimetric (200 - 623 K) measurements on have shown evidence for the formation of Jahn - Teller (JT) polarons below . Above 560 K, activated conduction with is observed and shows Curie - Weiss behaviour. Over the temperature range 270 - 340 K, the conductivit…

Magnetic and transport properties of perovskites and related materialsRare-earth and actinide compoundsAdvanced Condensed Matter Physics

Novel Distorted Pentagonal-Pyramidal Coordination of Anionic Oxodiperoxo Molybdenum and Tungsten Complexes

Jean‐Yves Piquemal、Sabine Halut、Jean‐Marie Brégeault1998-05-04Angewandte Chemie International Edition

Model compounds for silica surfaces modified with metal complexes are provided by the mononuclear anionic diperoxo species 1 and the dinuclear complex anions 2 (M = Mo, W). They were obtained in fair to nearly quantitative yields by the reactions of Ph3SiOH and [Ph2Si(OH)]2O, respectively, with an aqueous solution of…

Porphyrin and Phthalocyanine ChemistryPolyoxometalates: Synthesis and ApplicationsCatalysis and Oxidation Reactions

Sequence of Two Wetting Transitions Induced by Tuning the Hamaker Constant

Noushine Shahidzadeh、Daniel Bonn、K. Ragil 等 5 位作者1998-05-04Physical Review Letters

We report an ellipsometry study of the wetting of hexane on water. By adding salt to the water, we are able to tune the Hamaker constant of this system. This allows us to demonstrate, for the first time, that two rather than one wetting transitions can exist in a single system. Upon increasing the temperature, a disco…

Phase Equilibria and ThermodynamicsMaterial Dynamics and PropertiesAdvanced Thermodynamics and Statistical Mechanics

Electron emission induced modifications in amorphous tetrahedral diamondlike carbon

Tim Mercer、N. J. DiNardo、J. Rothman 等 6 位作者1998-05-04Applied Physics Letters

The cold-cathode electron emission properties of amorphous tetrahedral diamondlike carbon are promising for flat-panel display and vacuum microelectronics technologies. The onset of electron emission is, typically, preceded by “conditioning” where the material is stressed by an applied electric field. To simulate cond…

Diamond and Carbon-based Materials ResearchForce Microscopy Techniques and ApplicationsElectronic and Structural Properties of Oxides

Silicon Phthalocyanines with Axial Dendritic Substituents

Matthew Brewis、Guy J. Clarkson、Victoria H. M. Goddard 等 6 位作者1998-05-04Angewandte Chemie International Edition

Nonscattering glasses that are indefinitely stable with respect to crystallization can be prepared from the title compounds. In these solid solutions, the dendritic substituents effectively suppress interactions between the phthalocyanine units (see the structure depicted on the right).

Liquid Crystal Research AdvancementsPorphyrin and Phthalocyanine ChemistryPhotochromic and Fluorescence Chemistry

Facilemeso Functionalization of Porphyrins by Nucleophilic Substitution with Organolithium Reagents

W.W. Kalisch、Mathias O. Senge1998-05-04Angewandte Chemie International Edition

The ruffle of the porphyrin increases with the number of meso substituents. (Octaethylporphyrin)nickel(II) undergoes nucleophilic substitution reactions upon treatment with alkylating reagents such as butyllithium, hydrolysis with water, and oxidation with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone [DDQ; Eq. (a)]. Alky…

Supramolecular Chemistry and ComplexesPorphyrin and Phthalocyanine ChemistryPorphyrin Metabolism and Disorders

Light Emitting Micropatterns of Porous Si Created at Surface Defects

Patrik Schmuki、L. E. Erickson、D. J. Lockwood1998-05-04Physical Review Letters

We report a principle that allows one to write visible light emitting silicon patterns of arbitrary shape down to the submicrometer scale. We demonstrate that porous Si growth can electrochemically be initiated preferentially at surface defects created in an $n$-type Si substrate by ${\mathrm{Si}}^{++}$ focused ion be…

Semiconductor materials and devicesSilicon Nanostructures and PhotoluminescenceNanowire Synthesis and Applications

Buffer-Layer-Assisted Growth of Nanocrystals: Ag-Xe-Si(111)

Lin Huang、S. Jay Chey、J. H. Weaver1998-05-04Physical Review Letters

Silver nanocrystals have been grown on Xe buffer layers at 50 K. These 3D nanocrystals are delivered to $\mathrm{Si}(111)\ensuremath{-}(7\ifmmode\times\else\texttimes\fi{}7)$ surfaces when the Xe layer is desorbed, but the density observed on the surface depends strongly on the buffer layer thickness. This dependence…

Quantum Dots Synthesis And PropertiesCopper-based nanomaterials and applicationsnanoparticles nucleation surface interactions

A Porphyrin as a Binucleating Ligand: Preparation and Crystal Structure of a Porphyrin Complex Containing a Coordinated B2O2 Ring

Warwick J. Belcher、Matthis Breede、Penelope J. Brothers 等 4 位作者1998-05-04Angewandte Chemie International Edition

A new coordination mode for the porphyrin ligand is found in [B2O2(BCl3)2(tpClpp)] (tpClpp=dianion of 5,10,15,20-tetra-p-chlorophenylporphyrin; the p-chlorophenyl groups are omitted for clarity in the picture shown on the right). This complex contains a four-membered B2O2 ring in the cavity of the ligand. The two boro…

Metal complexes synthesis and propertiesPorphyrin and Phthalocyanine ChemistryPorphyrin Metabolism and Disorders

Synthese und Struktur des ringförmigen, reduzierten „Metalloxids” [(MoO3)176(H2O)80H32]

Achim Müller、Erich Krickemeyer、Hartmut Bögge 等 7 位作者1998-05-04Angewandte Chemie

Der bislang größte anorganische Cluster [(MoO3)176(H2O)80H32](2±2)− 1 (im Bild rechts sind die Mo-O-Polyeder gezeigt), der jetzt röntgenstrukturanalytisch charakterisiert wurde, weist neben einem Hohlraum mit einem Durchmesser von 2.3 nm bemerkenswerterweise die Stöchiometrie eines reduzierten, protonierten und hydrat…

Metal-Organic Frameworks: Synthesis and ApplicationsPolyoxometalates: Synthesis and ApplicationsChemical Synthesis and Characterization

2,4,6,8-Tetracyanoazulene: A New Building Block for “Organic Metals”

Stefan Schmitt、Martin Baumgarten、Joachim Simon 等 4 位作者1998-05-04Angewandte Chemie International Edition

Simply mixing solutions of the title compound 1 and tetrathiafulvene (TTF) in acetonitrile provides the charge-transfer complex 2. Here, 1 functions as a novel electron acceptor and is present in the complex as a radical anion. An electrical conductivity of up to 3 S cm−1 was determined for 2 with a two-point powder m…

Magnetism in coordination complexesOrganic and Molecular Conductors ResearchSolid-state spectroscopy and crystallography

A method for the formation of polymer walls in liquid crystal/polymer mixtures

Yoan Kim、Jim Francl、Bahman Taheri 等 4 位作者1998-05-04Applied Physics Letters

We have investigated the formation of polymer walls for high polymer content liquid crystal (LC) formulations, using a patterned electric field to induce phase separation. The effect of this field on the phase separation temperature of a LC/monomer mixture is studied as a function of the photopolymerizable monomer con…

Liquid Crystal Research AdvancementsPhotonic Crystals and ApplicationsPlant Reproductive Biology