Search results for "Names"
showing 10 items of 6843 documents
Beam test results of IHEP-NDL Low Gain Avalanche Detectors(LGAD)
2020
A High-Granularity Timing Detector (HGTD) is proposed based on the Low-Gain Avalanche Detector (LGAD) for the ATLAS experiment to satisfy the time resolution requirement for the up-coming High Luminosity at LHC (HL-LHC). We report on beam test results for two proto-types LGADs (BV60 and BV170) developed for the HGTD. Such modules were manufactured by the Institute of High Energy Physics (IHEP) of Chinese Academy of Sciences (CAS) collaborated with Novel Device Laboratory (NDL) of the Beijing Normal University. The beam tests were performed with 5 GeV electron beam at DESY. The timing performance of the LGADs was compared to a trigger counter consisting of a quartz bar coupled to a SiPM read…
Are one-step aromatic nucleophilic substitutions of non-activated benzenes concerted processes?
2019
Aromatic nucleophilic substitution (SNAr) reactions of non-electrophilically activated benzenes have been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311+G(d) computational level. These reactions, taking place through a one-step mechanism, present a high activation Gibbs free energy, ΔG≠ = 31.0 kcal mol-1, which decreases to 22.1 kcal mol-1 in the intramolecular process. A topological analysis of the electron localisation function along the reaction paths permits establishing the non-concerted nature of these SNAr reactions. A series of unstable structures, with similar electronic structures to those of Meisenheimer intermediates, are characterised. The presen…
Experimental Stark broadening studies of the CI transition 3s 1 P 1o − 3p 1 S 0 at 833.5 nm
2011
AbstractExperimental Stark broadening studies of the infrared CI transition 3s 1 P 1o − 3p 1 S 0 at 833.5 nm are reported for the first time. A high-current wall-stabilized arc, operated in a mixture of helium, argon, carbon dioxide and hydrogen, was applied as the plasma source. Radiation emitted from homogeneous and optically thin plasma layers was analyzed. Stark broadening studies of the selected CI transition and the hydrogen Balmer β line were performed. As expected from theoretical considerations, the CI line width depends linearly on the electron density of the plasma. Applying theoretical Stark broadening data for the Hgb line, the measured Stark widths of the CI line were calibrat…
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
2017
Indexación: Scopus. The [3 + 2] cycloaddition (32CA) reaction of C-phenyl-N-tert-butylnitrone with 1,2-cyclohexadiene (CHDE), a strained allene, has been studied within Molecular Electron Density Theory (MEDT) at the DFT B3LYP/6-311G(d,p) computational level. This non-polar 32CA reaction, which takes place through a non-concerted two-stage one-step mechanism, proceeds with a moderate Gibbs free activation energy of 22.7 kcal mol-1, and presents low stereo- and regioselectivities. The reaction begins by the creation of a pseudoradical center at the central carbon of the strained allene with a relatively low energy cost, which immediately promotes the formation the first C-C single bond. This…
Stark broadening of the hydrogen Paschen ? transition at electron densities of the order of $ \mathsf {10^{15}}$ cm $ \mathsf {^{-3}}$
2003
Stark broadening measurements and calculations of the Paschen γ spectral line of hydrogen ( λ = 1.094[: MU :] m) are reported. Investigations have been performed at plasma electron densities between 1.4×10 15 cm -3 and 3.7×10 15 cm -3 . As the light source a wall-stabilized arc operated in a helium-hydrogen gas mixture at atmospheric pressure has been applied. The radiation of the plasma emitted from nearly homogeneous plasma layers in end-on direction, was measured with the use of a grating spectrometer equipped with a charge coupled device (CCD) detector. The radiance calibration was carried out against light outputs originating from a tungsten strip radiation standard. The measured FWHM …
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
2017
International audience; We present the implementation of a Born-Oppenheimer (BO) hybrid Quantum Mechan-ics/Molecular Mechanics (QM/MM) Molecular Dynamics (MD) strategy using Density Functional Theory (DFT) and the polarizable AMOEBA force field. This approach couples the Gaussian and Tinker suite of programs through a variational formalism allowing for a full self-consistent relaxation of both the AMOEBA induced dipoles and the DFT electronic density at each MD step. As the DFT SCF cycles are the limiting factor in terms of computational efforts and MD stability, we focus on the latter aspect and compare the Time-Reversible BO (TR– BO) and the Extended BO Lagrangian approaches (XL–BO) to th…
Site symmetry approach in the supercell model of carbon-doped ZnO bulk
2017
Abstract Carbon-doped zinc oxide is one of promising materials for technological applications due to its ferromagnetism observed at room temperature. When using the hybrid DFT-HF Hamiltonian based on the PBE0 exchange-correlation functional for large-scale calculations on defective ZnO:C single crystal, we have shown that application of supercell model for carbon impurity located at O site of wurtzite-structured ZnO bulk results in the dependence of calculated formation energy of the point defect (Eform) on the selected site symmetry of the substituted atom in the supercell. For a more symmetric C3v site usually used for simulation of defective ZnO structures, values of formation energy per…
Simultaneous determination of carrier lifetime and electron density-of-states in P3HT:PCBM organic solar cells under illumination by impedance spectr…
2010
We report new insights into recombination kinetics in poly(3-hexylthiophene):methanofullerene (P3HT:PCBM) bulk heterojunction (BHJ) solar cells, based on simultaneous determination of the density of states (DOS), internal recombination resistance, and carrier lifetime, at different steady states, by impedance spectroscopy. A set of measurements at open circuit under illumination was performed aiming to better understand the limitations to the photovoltage, which in this class of solar cells remains far below the theoretical limit which is the difference between the LUMO level of PCBM and the HOMO of P3HT (∼1.1 eV). Recombination kinetics follows a bimolecular law, being the recombination ti…
Calibration of the width of the NI spectral line at for electron density determination
2002
Abstract The Stark broadening of a NI spectral line at 7915.42 A has been calibrated for electron density determination of low temperature plasmas. The determined simple formula based on measured FWHM is applicable in the electron density range from 3×1015 to 10 16 cm −3 .
Residual strain effects on the two-dimensional electron gas concentration of AlGaN/GaN heterostructures
2001
Ga-face AlGaN/GaN heterostructures with different sheet carrier concentrations have been studied by photoluminescence and Raman spectroscopy. Compared to bulk GaN, an energy shift of the excitonic emission lines towards higher energies was observed, indicating the presence of residual compressive strain in the GaN layer. This strain was confirmed by the shift of the E2 Raman line, from which biaxial compressive stresses ranging between 0.34 and 1.7 GPa were deduced. The spontaneous and piezoelectric polarizations for each layer of the heterostructures have been also calculated. The analysis of these quantities clarified the influence of the residual stress on the sheet electron concentratio…