Search results for "Hom"
showing 10 items of 8335 documents
An investigation into the fracture behaviour of honeycombs with density gradients
2020
International audience; In this study we perform an experimental and computational investigation about the fracture behaviour of polymer honeycombs presenting gradients in terms of lattice density. Such lattice relative density variations are introduced with the aim of mimicking the micro-morphology encountered in some natural materials, such as several kinds of woods, which seems related to the ability of the corresponding macro-material to delay the propagation of fracture under certain conditions. Starting from the conclusions of previous computational analyses, we perform a few experimental tensile tests on ABS model honeycombs obtained by additive manufacturing, with the aim of getting…
Induced crystallographic changes in Cd1−xZnxO films grown on r-sapphire by AP-MOCVD: the effects of the Zn content when x ≤ 0.5
2020
High-resolution X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques were used to investigate, as a function of the nominal Zn content in the range of 0–50%, the out-of-plane and in-plane crystallographic characteristics of Cd1−xZnxO films grown on r-plane sapphire substrates via atmospheric pressure metal–organic chemical vapor deposition. The study is conducted to search for knowledge relating to the structural details during the transition process from a rock-salt to a wurtzite structure as the Zn content increases in this CdO–ZnO system. It has been found that it is possible to obtain films exhibiting a single (001) cubic orientation with good …
Atomic structure of manganese-doped yttrium orthoaluminate
2018
Abstract Using hybrid exchange-correlation functional within density functional theory we have performed first-principle total energy calculations of Mn-doped yttrium orthoaluminate (YAlO3). Its equilibrium atomic structure has been predicted through optimization of coordinates of all atoms using a supercell approach. In our research both Mn3+ and Mn2+ ions have been substituted for the host alumina atom at orthorhombic Pbnm unit cell of YAlO3. F-center has been implemented as charge-compensating defect in case, when Mn2+ dopant is under study. In this study we thoroughly analyze the atomic displacements in seven nearest to Mn ion coordination spheres. Insertion of isoelectronic substitutio…
Relaxation of polarization in (K0.5Na0.5)(Nb0.93Sb0.07)O3 ferroelectric ceramics modified by BaTiO3
2017
ABSTRACTA study of low-frequency relaxation of polarization in conventionally prepared ceramic compounds of (1-x)(K0.5Na0.5)(Nb0.93Sb0.07)O3+xBaTiO3+0.5mol.%MnO2 (x = 0.02, 0.04) examined over a wide temperature range is reported. Anomalous behavior of the temperature dependence of the coercive field Ec(T) is detected in the temperature range of the orthorhombic to tetragonal phase transition. The observed features of polarization are assigned to dynamics of the domain structure at the temperature range of phase coexistence.
High-frequency EPR study on Cu4Cu- and Co4Co-metallacrown complexes
2019
Abstract High-frequency/high-field electron paramagnetic resonance studies on two homonuclear 12-MC-4 metallacrown complexes Cu4Cu and Co4Co are presented. For Cu4Cu, our data imply axial-type g-anisotropy with g x = 2.03 ± 0.01 , g y = 2.04 ± 0.01 , and g z = 2.23 ± 0.01 , yielding g = 2.10 ± 0.02 . No significant zero field splitting (ZFS) of the ground state mode is observed. In Co4Co, we find a m S = ± 3 / 2 ground state with g = 2.66 . The data suggest large anisotropy D of negative sign.
Optical properties and microstructure of 2.02-3.30 eV ZnCdO nanowires: effect of thermal annealing
2013
International audience; ZnCdO nanowires with up to 45% Cd are demonstrated showing room temperature photoluminescence (PL) down to 2.02 eV and a radiative efficiency similar to that of ZnO nanowires. Analysis of the microstructure in individual nanowires confirms the presence of a single wurtzite phase even at the highest Cd contents, with a homogeneous distribution of Cd both in the longitudinal and transverse directions. Thermal annealing at 550 C yields an overall improvement of the PL, which is blue-shifted as a result of the homogeneous decrease of Cd throughout the nanowire, but the single wurtzite structure is fully maintained.
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…
Unravelling the kinetics and molecular mechanism of the degenerate Cope rearrangement of bullvalene
2020
The kinetics and molecular mechanism of the gas phase degenerate Cope rearrangement (DCR) of bullvalene have been investigated by applying quantum mechanical calculations. Highly accurate energies (CBS-QB3 and CBS-APNO) and RRKM calculations were employed to study the kinetics and ‘fall-off’ behavior. It was found that the DCR of bullvalene (C3v) occurs through a bishomoaromatic transition structure (C2v) with an energy barrier of ∼49 kJ mol−1. The calculated activation energy and enthalpy were in good agreement with the available values in the literature, but lower than those of common Cope rearrangement; this result is related to the high stabilization energy due to the interaction of the…
The Taming of Redox‐Labile Phosphidotitanocene Cations
2019
International audience; Tame d0 phosphidotitanocene cations stabilized with a pendant tertiary phosphane arm are reported. These compounds were obtained by one-electron oxidation of d1 precursors with [Cp2Fe][BPh4]. The electronic structure of these compounds was studied experimentally (EPR, UV/Vis, and NMR spectroscopy, X-ray diffraction analysis) and through DFT calculations. The theoretical analysis of the bonding situation by using the electron localization function (ELF) shows the presence of π-interactions between the phosphido ligand and Ti in the d0 complexes, whereas dπ–pπ repulsion prevents such interactions in the d1 complexes. In addition, CH–π interactions were observed in seve…
Synthesis, reactivity and structural studies of carboranyl thioethers and disulfides.
2005
The equimolar reaction of 1-SH-2-R-1,2-closo-C2B10H10 (R = Me, H, Ph) with KOH in ethanol produces the thiolate species [1-S-2-R-1,2-closo-C2B10H10]−. These react with iodine to give the disulfide bridged dicluster (1-S-2-R-1,2-closo-C2B10H10)2 (R = H, Me, Ph) compounds as analytically pure, white and air-stable solids in high yield. Synthesis of monothioether bridged species is synthetically more difficult. In fact three procedures have been tested to obtain the thioether bridged dicluster compounds (2-R-1,2-closo-C2B10H10)2S (R = Me, H, Ph) but only (2-Me-1,2-closo-C2B10H10)2S was successfully synthesized and characterized. Attempts to produce mixed compounds (1-R-1,2-closo-C2B10H10)S(1-R…