Search results for "Raman spectroscopy."
showing 10 items of 790 documents
Rotational coherence imaging and control for CN molecules through time-frequency resolved coherent anti-Stokes Raman scattering
2011
Numerical wave packet simulations are performed for studying coherent anti-Stokes Raman scattering (CARS) for CN radicals. Electronic coherence is created by femtosecond laser pulses between the X²Σ and B²Σ states. Due to the large energy separation of vibrational states, the wave packets are superpositions of rotational states only. This allows for a specially detailed inspection of the second- and third-order coherences by a two-dimensional imaging approach. We present the time-frequency domain images to illustrate the intra- and intermolecular interferences, and discuss the procedure to rationally control and experimentally detect the interferograms in solid Xe environment. peerReviewed
Spray pyrolysis synthesis and characterization of Mg1-xSrxMoO4 heterostructure with white light emission
2020
[EN] Molybdates are inorganic materials with great potential in white phosphors application, being an alternative to traditional lighting sources. In this study, we report the synthesis and characterization of Mg1-xSrxMoO4 (x = 0, 0.25, 0.50, 0.75, and 1) powders with white light-emitting properties. Using X-ray diffraction, the formation of the monoclinic beta-MgMoO4 phase was observed for x = 0 and the formation of the tetragonal scheelite phase of SrMoO4 was observed for x = 1. The formation of a heterostructure composed of both phases was found for compositions with x = 0.25, 0.50 and 0.75. Scanning and trasmission electron microscopy images showed that the Mg1-xSrxMoO4 particles exhibi…
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
2021
Abstract Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic vibrations were estimated in the complete basis set limit (CBS) using the non-linear least square fit. Optimized geometries and harmonic frequencies, obtained with B3LYP and BLYP density functionals and large basis sets, were favorably repro…
Pressure-Driven Isostructural Phase Transition in InNbO4: In Situ Experimental and Theoretical Investigations
2017
[EN] The high-pressure behavior of technologically important visible-light photocatalytic semiconductor In.NbO4, adopting a monoclinic wolframite-type structure at ambient conditions, was investigated using synchrotron-based X-ray diffraction, Raman spectroscopic measurements, and first-principles calculations. The experimental results indicate the occurrence of a pressure-induced isostructural phase transition in the studied compound beyond 10.8 GPa. The large volume collapse associated with the phase transition and the coexistence of two phases observed over a wide range of pressure shows the nature of transition to be first-order. There is an increase in the oxygen anion coordination num…
Exploring wet chemistry approaches to ZnFe2O4 spinel ferrite nanoparticles with different inversion degrees: A comparative study
2019
Zinc ferrite (ZnFe2O4) spinel nanocrystals were synthesised through three different low-temperature routes, namely hydrothermal, combined miniemulsion/hydrothermal, and microwave-assisted non-aqueous sol–gel synthesis. With the aim of studying the influence of the respective approach on the structural evolution of the compounds during the synthetic process, the samples were prepared with different processing times. The resulting nanoparticles were inspected with a wide range of analytical techniques, both with regards to the local (X-ray absorption spectroscopy – XAS) and the long-range (Raman spectroscopy, X-ray diffraction – XRD) order.
Structure and composition of sputter-deposited nickel-tungsten oxide films
2011
Films of mixed nickel-tungsten oxide, denoted NixW1-x oxide, were prepared by reactive DC magnetron co-sputtering from metallic targets and were characterized by Rutherford backscattering spectrometry. X-ray photoelectron spectroscopy, X-ray diffractometry and Raman spectroscopy. A consistent picture of the structure and composition emerged, and at x<0.50 the films comprised a mixture of amorphous WO3 and nanosized NiWO4, at x = 0.50 the nanosized NiWO4 phase was dominating, and at x>0.50 the films contained nanosized NiO and NiWO4.
Synthesis of Yb nanoparticles by laser ablation of ytterbium target in sodium bis(2-ethylhexyl)sulfosuccinate reverse micellar solution
2010
Abstract Surfactant-coated ytterbium nanoparticles were produced by Nd:YAG laser ablation of a Yb bulk target immersed in sodium bis(2-ethylhexyl)sulfosuccinate (AOT)/ n -heptane micellar solution. In our experimental conditions, as highlighted by IR spectroscopy, AOT molecules are not decomposed by the intense laser pulses but play a pivotal role in the stabilisation of Yb nanoparticles. The formation of Yb nanoparticles in the liquid phase was monitored by UV–Vis spectroscopy whereas the Yb/AOT composites obtained by evaporation of the organic solvent were characterised by XPS and TEM. Data analysis consistently shows the presence of surfactant-coated, nearly spherical and non-interacting…
High-Pressure Raman Study of Zincblende, Cinnabar, and Cmcm Phases Of ZnTe
2002
Raman measurements of ZnTe have been performed at pressures up to 15 GPa. Frequencies, line widths, and intensities of first- and second-order Raman features of the zincblende phase (0-9.5 GPa) were studied in detail. In this note, we focus on the Raman spectra of the high-pressure cinnabar and Cmcm phases. In the transition regime from cinnabar to Cmcm (12.2 to 13.7 GPa) the Raman data indicate the possible existence of a new intermediate high-pressure phase.
Facile synthesis and characterization of monocrystalline cubic ZrO2 nanoparticles
2007
Abstract Crystalline ZrO2 nanoparticles were prepared from zirconium isopropoxide by slow hydrolysis and subsequent hydrothermal treatment of solutions containing various amounts of sodium hydroxide at 180 °C. Whereas moderately basic solutions lead to the formation of nanoparticles of monoclinic ZrO2 with plate-like morphology, and nanoparticles of the cubic ZrO2 high-temperature polymorph with diameters of approx. 5 nm were obtained from strongly basic solutions. The morphology, structure and properties of as-synthesized nanoparticles were characterized using HRTEM, XRD, Raman spectroscopy, UV–vis, PL spectroscopy and BET measurements. The formation of both, the monoclinic and the cubic p…