Search results for "yield"
showing 10 items of 1338 documents
Excited-state non-radiative decay in stilbenoid compounds: An: Ab initio quantum-chemistry study on size and substituent effects
2019
In the framework of optoelectronic luminescent materials, non-radiative decay mechanisms are relevant to interpret efficiency losses. These radiationless processes are herein studied theoretically for a series of stilbenoid derivatives, including distyrylbenzene (DSB) and cyano-substituted distyrylbenzene (DCS) molecules in vacuo. Given the difficulties of excited-state reaction path determinations, a simplified computational strategy is defined based on the exploration of the potential energy surfaces (PES) along the elongation, twisting, and pyramidalization of the vinyl bonds. For such exploration, density functional theory (DFT), time-dependent (TD)DFT, and complete-active-space self-co…
Pulsed-current versus constant-voltage light-emitting electrochemical cells with trifluoromethyl-substituted cationic iridium(iii) complexes
2013
We report on five cationic iridium(III) complexes with cyclometalating 2-(3′-trifluoromethylphenyl)pyridine and a diimine, [(C⁁N)2Ir(N⁁N)](PF6), N⁁N = 4,4′-R2-2,2′-dipyridyl or 4,7-R2-1,10-phenanthroline (R = H, Me, tert-Bu, Ph), and characterize three of them by crystal structure analysis. The complexes undergo oxidation of the Ir–aryl fragment at 1.13–1.16 V (against ferrocene couple) and reduction of the N⁁N ligand at −1.66 V to −1.86 V, and have a redox gap of 2.84–2.99 V. The complexes exhibit bluish-green to green-yellow phosphorescence in an argon-saturated dichloromethane solution at room temperature with a maximum at 486–520 nm, quantum yield of 61–67%, and an excited-state lifetim…
Positron Microscopy Studies of Wear Tracks on a Copper Surface
2014
Positron microscopy was used for studies of defects induced by ball indentation or sliding on the surface of well-annealed copper samples. A focused positron beam of 24.5-keV energy was used to scan the deformed region of the indenter impression, and measurements of the annihilation line parameter were performed. In the case of ball indentation, the measured defect distribution correlates well with the von Mises stress distribution of the Hertz contact and the von Mises yield criterion. For the wear track produced by pin on disc dry sliding, an asymmetric defect distribution near the wear track is observed. It indicates the presence of a tangential force that additionally deforms the sample.
Molecular Ruby under Pressure
2018
The intensely luminescent chromium(III) complexes [Cr(ddpd)2 ]3+ and [Cr(H2 tpda)2 ]3+ show surprising pressure-induced red shifts of up to -15 cm-1 kbar-1 for their sharp spin-flip emission bands (ddpd=N,N'-dimethyl-N,N'-dipyridine-2-yl-pyridine-2,6-diamine; H2 tpda=2,6-bis(2-pyridylamino)pyridine). These shifts surpass that of the established standard, ruby Al2 O3 :Cr3+ , by a factor of 20. Beyond the common application in the crystalline state, the very high quantum yield of [Cr(ddpd)2 ]3+ enables optical pressure sensing in aqueous and methanolic solution. These unique features of the molecular rubies [Cr(ddpd)2 ]3+ and [Cr(H2 tpda)2 ]3+ pave the way for highly sensitive optical pressu…
Photoelectrochemical evidence of inhomogeneous composition at nm length scale of anodic films on valve metals alloys
2016
Abstract Anodic films of different thickness (∼30 nm and 70 nm) were grown by anodizing sputtering-deposited Ta-19at% Al to different formation voltages. N incorporation into the anodic films was inducing by performing the anodizing process in ammonium containing solutions. Layered anodic films were prepared by a double formation procedure with a first anodizing step in ammonium biborate solution and second anodizing step in borate buffer solution, or vice versa. Glow Discharge Optical Emission Spectroscopy was employed to show the distribution of N across the oxide. Photoelectrochemical measurements evidenced a red shift of the light absorption threshold due to N incorporation. A model was…
Solid-state pyrolysis of polyphenylene-metal complexes: A facile approach toward carbon nanoparticles
2007
Novel polyphenylene-metal complexes with discotic, linear, and dendritic geometries are synthesized by using a facile approach consisting of reactions between Co2(CO)8 and ethynyl functionalities in dichloromethane. Various carbon nanoparticles (CNPs), including graphitic carbon nanotubes (CNTs), graphitic carbon rods, and carbon-metal hybrid particles are obtained from the solid-state pyrolysis of these complexes. The ultimate structures of the CNPs are found to be dependant on the structure and composition of the starting compounds. Precursors containing graphenes always result in graphitic CNTs in high yield, whereas dendritic precursors give rodlike carbon materials. Alternatively, line…
Perylenetetracarboxylic anhydride as a precursor of fluorescent carbon nanoonion rings
2015
[EN] Thermal annealing at 400 degrees C of perylenetetracarboxylic anhydride in low molecular mass PEG gives rise to the formation of well defined nanoobjects of 2.5 nm height and size distribution from 10 to 65 nm (average 40 nm) after purification of the raw mixture with silicagel chromatography. TEM reveals that the flat nanoobjects are constituted of concentric graphenic rings (0.34 nm interlayer distance). The morphology of the nanoparticles resembles onion rings of nanometric dimensions (nanoonion rings C-NOR). C-NOR particles have an excitation dependent emission with lambda(em) from 430 to 570 nm and a maximum emission quantum yield of 0.49. C-NOR particles can be internalized into …
Thermoelectric properties of Sr_3GaSb_3 – a chain-forming Zintl compound
2012
Inspired by the promising thermoelectric properties in the Zintl compounds Ca_3AlSb_3 and Ca_5Al_2Sb_6, we investigate here the closely related compound Sr_3GaSb_3. Although the crystal structure of Sr_3GaSb_3 contains infinite chains of corner-linked tetrahedra, in common with Ca_3AlSb_3 and Ca_5Al_2Sb_6, it has twice as many atoms per unit cell (N = 56). This contributes to the exceptionally low lattice thermal conductivity (κ_L = 0.45 W m^(−1) K^(−1) at 1000 K) observed in Sr_3GaSb_3 samples synthesized for this study by ball milling followed by hot pressing. High temperature transport measurements reveal that Sr_3GaSb_3 is a nondegenerate semiconductor (consistent with Zintl charge-coun…
Photophysical properties of the triangular [Au(HNCOH)]3 complex and its dimer
2020
Rate constants for radiative and non-radiative transitions of the [Au(HNCOH)]3 complex and its dimer were calculated within the Herzberg–Teller approximation based on quantum mechanical principles. A high triplet quantum yield was estimated for the monomer. Internal conversion (IC) was found to be the major competing process to the intersystem crossing (ISC) from the lowest excited singlet state (S1) to the lowest triplet state (T1). ISC and IC from the spin-mixed 1 state also dominate the triplet relaxation process resulting in a negligible phosphorescence quantum yield for the monomer. The IC and ISC rate constants of the dimer are considerably smaller due to much lower Franck–Condon fact…
Experiments on tritium generation and yield from lithium ceramics during neutron irradiation
2021
Abstract The vacuum extraction method with a mass spectrometry registration of tritium is presented in paper. It can provide a full-range analysis of gas phase composition in the chamber with samples under neutron irradiation. Lithium ceramics Li2TiO3 in the form of pebbles with lithium enrichment on 6Li isotope of 96% was examined. The paper shows the results of reactor experiments on study the extraction of tritium-containing molecules from lithium ceramics Li2TiO3 at various temperatures and reactor power levels at the WWR-K research reactor (Almaty, Kazakhstan). The time dependences of tritium yield from the ampoule with ceramics during reactor irradiation were obtained. Near-surface co…