羟氨苄青霉素引起大疱性类天疱疮样疹

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The long-standing popularity of thermoelectric materials has contributed to the creation of various thermoelectric devices and stimulated the development of strategies to improve their thermoelectric performance. In this review, we aim to comprehensively summarize the state-of-the-art strategies for the realization of high-performance thermoelectric materials and devices by establishing the links between synthesis, structural characteristics, properties, underlying chemistry and physics, including structural design (point defects, dislocations, interfaces, inclusions, and pores), multidimensional design (quantum dots/wires, nanoparticles, nanowires, nano- or microbelts, few-layered nanosheets, nano- or microplates, thin films, single crystals, and polycrystalline bulks), and advanced device design (thermoelectric modules, miniature generators and coolers, and flexible thermoelectric generators). The outline of each strategy starts with a concise presentation of their fundamentals and carefully selected examples. In the end, we point out the controversies, challenges, and outlooks toward the future development of thermoelectric materials and devices. Overall, this review will serve to help materials scientists, chemists, and physicists, particularly students and young researchers, in selecting suitable strategies for the improvement of thermoelectrics and potentially other relevant energy conversion technologies.

Advanced Thermoelectric Design: From Materials and Structures to Devices

https://hal.archives-ouvertes.fr/hal-00120432/document

Raman Spectroscopy of Nanomaterials: How Spectra Relate to Disorder, Particle Size and Mechanical Properties

We analyze theoretically the optical properties of ideal semiconductor crystallites so small that they show quantum confinement in all three dimensions [quantum dots (QD's)]. In the limit of a QD much smaller than the bulk exciton size, the linear spectrum will be a series of lines, and we consider the phonon broadening of these lines. The lowest interband transition will saturate like a two-level system, without exchange and Coulomb screening. Depending on the broadening, the absorption and the changes in absorption and refractive index resulting from saturation can become very large, and the local-field effects can become so strong as to give optical bistability without external feedback. The small QD limit is more readily achieved with narrow-band-gap semiconductors.

Theory of the linear and nonlinear optical properties of semiconductor microcrystallites

In this paper we present results of the absorption and photoluminescence (PL) of CdSdoped SiO2 films fabricated by RF co-sputtering (semiconductor volume fraction f=1–15%, nano-crystallite’s mean size 5–7nm) and matrix-free films of close-packed CdS nanocrystallites (f~30%, size 2–5nm) produced by an original chemical method. The absorption spectra have been modelled using the modified Maxwell-Garnett model. This gives the e-h pair state energies and evidence of a strong absorption in the glass matrix containing CdS. The temperature dependence of the spectral position and broadening of the PL peak is analysed. It is concluded that a photo-generated hole is captured on an acceptor-type trap before the radiative recombination with a confined electron. The excitation of this ‘band-edge’ PL occurs through some states in the matrix and directly in the CdS crystallites for the two kinds of samples, respectively. The temperature coefficients of the optical transition energies for the nearly matrix-free films are similar to those of bulk CdS, while for the CdS/glass films they are smaller. This may be because of the different boundary conditions for the thermal expansion of CdS crystallites.

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Absorption and Photoluminescence Study of CdS Quantum Dots: The Role of Host Matrix and Nanocrystal Size and Density

Hydrogenated amorphous and nanocrystalline silicon thin films deposited by hot wire (HW) and radio-frequency plasma-enhanced chemical vapour deposition (RF-PECVD) were erbium-implanted. Their pre-implantation structural properties and post-implantation optical properties were studied and correlated. After 1 h annealing at 150 °C in nitrogen atmosphere only amorphous films showed photoluminescence (PL) activity at 1.54 measured at 5 K. After further annealing at 300 °C for 1 h, all the samples exhibited a sharp PL peak positioned at 1.54 μm, with an FWHM of ~5 nm. Amorphous films deposited by HW originated a stronger PL peak than corresponding films deposited by RF, while in nanocrystalline films PL emission was much stronger in samples deposited by RF than by HW. There was no noticeable difference in Er 3+ PL activity between films implanted with 1 × 10 14 and 5 x 10 15 atoms cm -2 Er doses.

Structural and photoluminescence studies of erbium-implanted nanocrystalline silicon thin films

The kinetics of the isothermal crystallization from the melt at different crystallisation temperatures and the melting behaviour of Poly(vinylidene fluoride) (PVDF) in the alpha phase has been investigated. The variation of the microstructure of the samples crystallized at different temperatures was monitored with time by Optical Microscopy. The correlation between microstructure and kinetic parameters allows the tailoring of the microstructure by choosing the crystallisation conditions of the samples. Raman and Infrared Transmission Spectroscopy also show the appearance of the γ-phase for higher crystallisation temperatures. The influence of the crystallisation kinetics on the degree of crystallinity of the samples will be also presented and discussed.

Influence of the Crystallisation Kinetics on the Microstructural Properties of α-PVDF

CdTe-doped SiO2 thin films were produced by RF magnetron co-sputtering technique. Presence of CdTe nanocrystals inside the silica matrix was confirmed by Raman spectroscopy and grazing incidence X-ray diffraction. The samples demonstrate size dependent photoluminescence. Temperature dependent photoluminescence measurements were carried out in the temperature range 15–295 K and revealed energy-emission thermal stability. This feature can be usefully applied in a production of light-emitting diodes with wavelength stability in a wide temperature range.

THERMAL STABILITY OF ENERGY-EMISSION FROM CdTe NANOCRYSTALS EMBEDDED IN SiO2 THIN FILMS

CdS microcrystal-doped SiO2 glass films were deposited using the magnetron rf-sputtering technique. The thin films were deposited onto glass, aluminium and silicon substrates. Infrared Fourier transform spectra indicate that the glass matrix was silicon dioxide while electron diffraction spectroscopic measurements confirmed that the constituent dopants Cd and S were deposited in a 1:1 ratio. Optical transmission measurements display a marked blue shift of the absorption band edge which is attributed to a quantum confinement of the electrons and holes in the CdS microcrystallites.

Anabela G. Rolo

Papers

Absorption and Photoluminescence Study of CdS Quantum Dots: The Role of Host Matrix and Nanocrystal Size and Density

Structural and photoluminescence studies of erbium-implanted nanocrystalline silicon thin films

Influence of the Crystallisation Kinetics on the Microstructural Properties of α-PVDF

THERMAL STABILITY OF ENERGY-EMISSION FROM CdTe NANOCRYSTALS EMBEDDED IN SiO2 THIN FILMS

Cadmium Sulphide Microcrystallite-Doped Silicon Dioxide Thin Films Prepared by RF-Sputtering: Growth and Physical Characterisation