997 resultados para ZnO crystal


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This thesis concentrates on the characterisation of selected arsenite, antimonite, and hydroxyantimonate minerals based on their vibrational spectra. A number of natural arsenite and antimonite minerals were studied by single crystal Raman spectroscopy in order to determine the contribution of bridging and terminal oxygen atoms to the vibrational spectra. A series of natural hydrated antimonate minerals was also compared and contrasted using single crystal Raman spectroscopy to determine the contribution of the isolated antimonate ion. The single crystal data allows each band in the spectrum to be assigned to a symmetry species. The contribution of bridging and terminal oxygen atoms in the case of the arsenite and antimonite minerals was determined by factor group analysis, the results of which are correlated with the observed symmetry species. In certain cases, synthetic analogues of a mineral and/or synthetic compounds isostructural or related to the mineral of interest were also prepared. These synthetic compounds are studied by non-oriented Raman spectroscopy to further aid band assignments of the minerals of interest. Other characterisation techniques include IR spectroscopy, SEM and XRD. From the single crystal data, it was found that good separation between different symmetry species is observed for the minerals studied.

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Eight new N-arylstilbazolium chromophores with electron donating –NR2 (R = Me or Ph) substituents have been synthesized via Knoevenagel condensations and isolated as their PF6− salts. These compounds have been characterized by using various techniques including 1H NMR and IR spectroscopies and electrospray mass spectrometry. UV–vis absorption spectra recorded in acetonitrile are dominated by intense, low energy π → π* intramolecular charge-transfer (ICT) bands, and replacing Me with Ph increases the ICT energies. Cyclic voltammetric studies show irreversible reduction processes, together with oxidation waves that are irreversible for R = Me, but reversible for R = Ph. Single crystal X-ray structures have been determined for three of the methyl ester-substituted stilbazolium salts and for the Cl− salts of their picolinium precursors. Time-dependent density functional theory calculations afford reasonable predictions of ICT energies, but greater rigour is necessary for –NPh2 derivatives. The four new acid-functionalized dyes give moderate sensitization efficiencies (ca. 0.2%) when using TiO2-based photoanodes, with relatively higher values for R = Ph vs Me, while larger efficiencies (up to 0.8%) are achieved with ZnO substrates.

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The single crystal Raman spectra of natural mineral finnemanite Pb5(AsO3)3Cl from the Långban locality, Filipstad district, Värmland province, Sweden are presented for the first time. It is a hexagonal mineral belonging to the ortho arsenite group, where the [AsO3]3- ion is isolated. The spectra of finnemanite are characterized by a strong band at 734 cm-1 overlying a shoulder at 726 cm-1, and broad overlapping bands in the lower wavenumber with the strongest band positioned at 174 cm-1. Band assignments were made based on band symmetry, experimental band positions from literature and DFT calculated Raman spectrum, and spectral comparison with other ortho arsenite minerals reinerite, cafarsite, and nealite and synthetic lead arsenite compounds Pb2(AsO2)3Cl, Pb2As2O5, and PbAs2O4 . The band at 734 cm-1 was assigned to υ1(AsO3), bands at 726 and 640 cm-1 assigned to υ3, 372 and 357 cm-1 to υ2, and 244, 239 and 207 cm-1 to υ4. The single crystal spectra of finnemanite showed good mode separation, allowing bands to be assigned a symmetry species of Ag, E1g, or E2g.

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The single crystal Raman spectra of natural mineral paulmooreite Pb2As2O5 from the Långban locality, Filipstad district, Värmland province, Sweden are presented for the first time. It is a monoclinic mineral containing an isolated [As2O5]4-. Depolarised and single crystal spectra of the natural and synthetic sample compare favorably and are characterized by strong bands around 186 and 140 cm-1 and three medium bands at 800 – 700 cm-1. Band assignments were made based on band symmetry and spectral comparison between experimental band positions and those resulting from Hartree-Fock calculation of an isolated [As2O5]4- ion. Spectral comparison was also made with lead arsenites such as synthetic PbAs2O4 and Pb2(AsO2)3Cl and natural finnemanite in order to determine the contribution of the terminal and bridging O in paulmooreite. Bands at 760 – 733 cm-1 were assigned to terminal As-O vibrations, whereas stretches of the bridging O occur at 562 and 503 cm-1. The single crystal spectra showed good mode separation, allowing bands to be assigned a symmetry species of Ag or Bg.

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Homo-and heteronuclear meso,meso-(E)-ethene-1,2-diyl-linked diporphyrins have been prepared by the Suzuki coupling of porphyrinylboronates and iodovinylporphyrins. Combinations comprising 5,10,15-triphenylporphyrin (TriPP) on both ends of the ethene-1,2-diyl bridge M 210 (M 2=H 2/Ni, Ni 2, Ni/Zn, H 4, H 2Zn, Zn 2) and 5,15-bis(3,5-di-tert-butylphenyl)porphyrinato-nickel(II) on one end and H 2, Ni, and ZnTriPP on the other (M 211), enable the first studies of this class of compounds possessing intrinsic polarity. The compounds were characterized by electronic absorption and steady state emission spectra, 1H NMR spectra, and for the Ni 2 bis(TriPP) complex Ni 210, single crystal X-ray structure determination. The crystal structure shows ruffled distortions of the porphyrin rings, typical of Ni II porphyrins, and the (E)-C 2H 2 bridge makes a dihedral angle of 50° with the mean planes of the macrocycles. The result is a stepped parallel arrangement of the porphyrin rings. The dihedral angles in the solid state reflect the interplay of steric and electronic effects of the bridge on interporphyrin communication. The emission spectra in particular, suggest energy transfer across the bridge is fast in conformations in which the bridge is nearly coplanar with the rings. Comparisons of the fluorescence behaviour of H 410 and H 2Ni10 show strong quenching of the free base fluorescence when the complex is excited at the lower energy component of the Soret band, a feature associated in the literature with more planar conformations. TDDFT calculations on the gas-phase optimized geometry of Ni 210 reproduce the features of the experimental electronic absorption spectrum within 0.1 eV. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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ZnO nanowires are normally exposed to an oxygen atmosphere to achieve high performance in UV photodetection. In this work we present results on a UV photodetector fabricated using a flexible ZnO nanowire sheet embedded in polydimethylsiloxane (PDMS), a gas-permeable polymer, showing reproducible UV photoresponse and enhanced photoconduction. PDMS coating results in a reduced response speed compared to that of a ZnO nanowire film in air. The rising speed is slightly reduced, while the decay time is prolonged by about a factor of four. We conclude that oxygen molecules diffusing in PDMS are responsible for the UV photoresponse

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Molecular dynamics (MD) simulations have been employed to investigate the single-crystal Si properties with different pre-existing cavities under nanoindentation. Cavities with different radii and positions have been considered. It is found that pre-existing cavities in the Si substrate would obviously influence the mechanical properties of Si under nanoindentation. Furthermore, pre-existing cavities would absorb part of the strain energy during loading and then release during unloading. It would decrease plastic deformation to the substrate. Particularly, the larger of the cavity or the nearer of the cavity to the substrate’s top surface, the larger decrease of Young’s modulus and hardness is usually observed. Just as expected, the larger offset of the cavity in the lateral direction, the less influence is usually seen.

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Zinc oxide (ZnO) nanopyramids were synthesized by a one-pot route in a non-aqueous and surfactantfree environment. The synthesized metal oxide was characterized using SEM, XRD, and TEM to investigate the surface morphology and crystallographic phase of the nanostructures. It was observed that the ZnO nanopyramids were of uniform size and symmetrical, with a hexagonal base and height of ∼100 nm. Gas sensing characterization of the ZnO nanopyramids when deposited as thin-film onto conductometric transducers were performed towards NOx and C2H5OH vapor of different concentrations over a temperature range of 22–350 ◦C. It was observed that the sensors responded towards NO2 (10 ppm) and C2H5OH(250 ppm) analytes best at temperatures of 200 and 260 ◦C with a sensor response of 14.5 and 5.72, respectively. The sensors showed satisfactory sensitivity, repeatability as well as fast response and recovery towards both the oxidizing and the reducing analyte. The good performance was attributed to the low amount of organic impurities, large surface-to-volume ratio and high crystallinity of the solvothermally synthesized ZnO nanopyramids.

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Fourteen new complexes of the form cis-\[RuIIX2(R2qpy2+)2]4+ (R2qpy2+ = a 4,4′:2′,2″:4″,4‴-quaterpyridinium ligand, X = Cl− or NCS−) have been prepared and isolated as their PF6− salts. Characterisation involved various techniques including 1H NMR spectroscopy and +electrospray or MALDI mass spectrometry. The UV–Vis spectra display intense intraligand π → π∗ absorptions, and also metal-to-ligand charge-transfer (MLCT) bands with two resolved maxima in the visible region. Red-shifts in the MLCT bands occur as the electron-withdrawing strength of the pyridinium groups increases, while replacing Cl− with NCS− causes blue-shifts. Cyclic voltammograms show quasi-reversible or reversible RuIII/II oxidation waves, and several ligand-based reductions that are irreversible. The variations in the redox potentials correlate with changes in the MLCT energies. A single-crystal X-ray structure has been obtained for a protonated form of a proligand salt, \[(4-(CO2H)Ph)2qpyH3+]\[HSO4]3·3H2O. Time-dependent density functional theory calculations give adequate correlations with the experimental UV–Vis spectra for the two carboxylic acid-functionalised complexes in DMSO. Despite their attractive electronic absorption spectra, these dyes are relatively inefficient photosensitisers on electrodes coated with TiO2 or ZnO. These observations are attributed primarily to weak electronic coupling with the surfaces, since the DFT-derived LUMOs include no electron density near the carboxylic acid anchors.

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A nanostructured Schottky diode was fabricated to sense hydrogen and propene gases in the concentration range of 0.06% to 1%. The ZnO sensitive layer was deposited on SiC substrate by pulse laser deposition technique. Scanning electron microscopy and X-ray diffraction characterisations revealed presence of wurtzite structured ZnO nanograins grown in the direction of (002) and (004). The nanostructured diode was investigated at optimum operating temperature of 260 °C. At a constant reverse current of 1 mA, the voltage shifts towards 1% hydrogen and 1% propene were measured as 173.3 mV and 191.8 mV, respectively.

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A hydrogen gas sensor based on Pt/nanostructured ZnO Schottky diode has been developed. Our proposed theoretical model allows for the explanation of superior dynamic performance of the reverse biased diode when compared to the forward bias operation. The sensor was evaluated with low concentration H2 gas exposures over a temperature range of 280°C to 430°C. Upon exposure to H2 gas, the effective change in free carrier concentration at the Pt/structured ZnO interface is amplified by an enhancement factor, effectively lowering the reverse barrier, producing a large voltage shift. The lowering of the reverse barrier permits a faster response in reverse bias operation, than in forward bias operation.

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Pt/nanostructured ZnO/SiC Schottky contact devices were fabricated and characterized for hydrogen gas sensing. These devices were investigated in reverse bias due to greater sensitivity, which attributes to the application of nanostructured ZnO. The current-voltage (I-V) characteristics of these devices were measured in different hydrogen concentrations. Effective change in the barrier height for 1% hydrogen was calculated as 27.06 meV at 620°C. The dynamic response of the sensors was also investigated and a voltage shift of 325 mV was recorded at 620°C during exposure to 1% hydrogen in synthetic air.

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Zinc oxide (ZnO) is one of the most promising electronic and photonic materials to date. In this work, we present an enhanced ZnO Schottky gas sensor deposited on SiC substrates in comparison to those reported previously in literature. The performance of ZnO/SiC based Schottky thin film gas sensors produced a forward lateral voltage shift of 12.99mV and 111.87mV in response to concentrations of hydrogen gas at 0.06% and 1% in air at optimum temperature of 330 ºC. The maximum change in barrier height was calculated as 37.9 meV for 1% H2 sensing operation at the optimum temperature.