Search results for "chemistry [Cell Adhesion Molecules]"
showing 10 items of 2757 documents
Ternary transition metals sulfides in hydrotreating catalysis.
2007
International audience; Pure microcrystalline barium molybdate BaMoO4 and barium tungstate BaWO4 materials were prepared by molten flux reaction using alkali metal nitrates as reaction media. The obtained crystals have rhombic shape and expose mostly (111) crystallographic planes. Their mean size depends on the flux temperature and the nature of the alkali metal cation. Monomeric molybdate and tungstate used as precursors yield target products already at 673 K whereas if polymerized ammonium oxosalts were used, then higher temperatures were necessary to obtain barium salts. The optimal temperature for the preparation of pure crystals with well defined shape was found to be near 773 K. UV–vi…
Comparative theoretical study of the Ag–MgO (100) and (110) interfaces
1999
We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…
Integrative analysis of the mineralogical and chemical composition of modern microbialites from ten Mexican lakes: What do we learn about their forma…
2021
International audience; Interpreting the environmental conditions under which ancient microbialites formed relies upon comparisons with modern analogues. This is why we need a detailed reference framework relating the chemical and mineralogical compositions of modern microbialites to the physical and chemical parameters prevailing in the environments where they form. Here, we measured the chemical, including major and trace elements, and mineralogical composition of microbialites from ten Mexican lakes as well as the chemical composition of the surrounding waters. Saturation states of lakes with different mineral phases were systematically determined and correlations between solution and so…
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Complex structural contribution of the morphotropic phase boundary in Na0.5Bi0.5TiO3 - CaTiO3 system
2019
Abstract The correlation between structure and dielectric properties of lead-free (1-x)Na0.5Bi0.5TiO3 - xCaTiO3 ((1-x)NBT - xCT) polycrystalline ceramics was investigated systematically by X-ray diffraction, combined with impedance spectroscopy for dielectric characterizations. The system shows high miscibility in the entire composition range. A morphotropic phase boundary (MPB), at 0.09 ≤ x
Neutron scattering and imaging: a tool for archaeological studies
2015
International audience; Neutron scattering and neutron imaging are powerful techniques for studying the structure of objects without damage, which is an essential prerequisite for investigations in Cultural Heritage domain, particularly in Archaeology. The deep penetration of neutrons in most materials allows for the study of relatively large objects. The contrast between similar materials, like metals in alloys, or that due to the presence of hydrogen atoms gives information about the internal structure of objects that have been modified or repaired in the past. Imaging and tomography give a 3-dimensional view of the whole object, permitting discrimination between different parts of the ob…
Atomic Layer Deposition and Properties of Lanthanum Oxide and Lanthanum-Aluminum Oxide Films
2006
Atomic layer deposition (ALD) of lanthanum oxide on glass and silicon substrates was examined using lanthanum silylamide, La[N(SiMe 3 ) 2 ] 3 , and water as precursors in the substrate temperature range of 150-250 °C. The effect of pulse times and precursor evaporation temperature on the growth rate and refractive index was investigated. The films remained amorphous regardless of the deposition conditions. The resulting La 2 O 3 films contained noticeable amounts of hydrogen and silicon and were chemically unstable while stored in ambient air. Lanthanum aluminum oxide films were achieved with stoichiometry close to that of LaAlO 3 at 225°C from La[N(SiMe 3 ) 2 ] 3 , Al(CH 3 ) 3 , and H 2 O.…
Ab initio calculations of CaZrO3, BaZrO3, PbTiO3 and SrTiO3 (001), (011) and (111) surfaces as well as their (001) interfaces
2019
We carried out ab initio calculations for technologically important ABO3 perovskites, like, CaZrO3, BaZrO3, PbTiO3 and SrTiO3, their (001), (011) and (111) surfaces as well as (001) interfaces. For...
Interaction of carbon with microstructural defects in a W-Re matrix: An ab initio assessment
2019
The interaction of carbon atoms with point defects and the core of edge and screw dislocations with Burgers vector a 0 / 2 ⟨ 111 ⟩ in W and a W-Re matrix is studied by means of ab initio calculations. The structure and energetics of the ground-state atomic configurations are presented and rationalized. It is found that di-vacancies, which are thermally unstable in pure W according to the state-of-the-art ab initio calculations, can nucleate at C and Re-C complexes, which fill the gap in the explanation of the emergence of nanovoids observed experimentally under irradiation. Also, on the basis of the recent experimental evidence and our calculations, the temperature ranges for the manifestat…
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …