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

This paper reports on the changes in the structural and morphological features occurring in a particular type of nanocomposite thin-film system, composed of Au nanoparticles (NPs) dispersed in a host TiO2 dielectric matrix. The structural and morphological changes, promoted by in-vacuum annealing experiments of the as-deposited thin films at different temperatures (ranging from 200 to 800 °C), resulted in a well-known localized surface plasmon resonance (LSPR) phenomenon, which gave rise to a set of different optical responses that can be tailored for a wide number of applications, including those for optical-based sensors. The results show that the annealing experiments enabled a gradual increase of the mean grain size of the Au NPs (from 2 to 23 nm), and changes in their distributions and separations within the dielectric matrix. For higher annealing temperatures of the as-deposited films, a broad size distribution of Au NPs was found (sizes up to 100 nm). The structural conditions necessary to produce LSPR activity were found to occur for annealing experiments above 300 °C, which corresponded to the crystallization of the gold NPs, with an average size strongly dependent on the annealing temperature itself. The main factor for the promotion of LSPR was the growth of gold NPs and their redistribution throughout the host matrix. On the other hand, the host matrix started to crystallize at an annealing temperature of about 500 °C, which is an important parameter to explain the shift of the LSPR peak position to longer wavelengths, i.e. a red-shift.

Evolution of the surface plasmon resonance of Au:TiO2 nanocomposite thin films with annealing temperature

We report the synthesis, structural and ferroelectric characterization of continuous well-aligned nanofibres of barium titanate produced by the electrospinning technique. The fibres with average diameter of 150–400 nm consist of connected nanoparticles of BaTiO3 stacked together to form the shape of a long filament. The tetragonal phase in the obtained nanofibres was revealed by the x-ray diffraction and Raman spectroscopy and has been also confirmed by the second harmonic generation (SHG) and piezoresponse force microscopy (PFM). The temperature dependence of the SHG in the vicinity of the paraelectric–ferroelectric phase transition suggests that barium titanate nanofibres are indeed ferroelectric with an apparent glass-like state caused by metastable polar nanoregions. The existence of domain structure and local switching studied by PFM present clear evidence of the polar phase at room temperature.

/pdf/ferroelectric-characterization-of-aligned-barium-titanate-2sdxvmlvid.pdf

Ferroelectric characterization of aligned barium titanate nanofibres

Raman spectroscopy results obtained under visible (non-resonant) and UV (resonant) excitation for nanocrystalline ZnO, ZnO:Mn and ZnO:Mn:Al thin films grown by radio frequency magnetron sputtering are presented and compared. The origin of the multiple longitudinal optical (LO) phonon Raman peaks, strongly enhanced under resonance conditions, and the effects of the dopants on them are discussed in the framework of the 'cascade' model. It is suggested that the observed suppression of the higher-order LO phonon lines for ZnO:Mn:Al is caused by the dissociation of excitons in the heavily n-type doped material. On the basis of the cascade model interpretation of the higher-order Raman peaks in the resonant spectra, the LO phonon frequencies for wavevectors away from the Γ point are evaluated and compared to previously published phonon dispersion curves.

/pdf/resonant-raman-scattering-in-zno-mn-and-zno-mn-al-thin-films-4aq60scnt1.pdf

Resonant Raman scattering in ZnO:Mn and ZnO:Mn:Al thin films grown by RF sputtering.

Structural and optical studies of CdS nanocrystals embedded in silicon dioxide films

Absorption of far-infrared (FIR) radiation and Raman scattering in CdTe nano-crystals (spherical quantum dots (QDs) of several nanometers in size) and Cd 54 Te 32 (SCH 2 CH 2 OH) 8- 32 clusters prepared by colloidal synthesis were studied. Raman spectra of both QDs and clusters are dominated by a peak situated slightly below the bulk CdTe LO phonon frequency. Experimental FIR transmittance spectra of films containing CdTe clusters show a broad band between the bulk TO and LO phonon frequencies, while there is only a single dip at the Frohlich frequency observed for larger QDs. These observations are in agreement with the results of our numerical lattice dynamics calculations and previously published theoretical results based on a continuous model. It is suggested that the lattice dynamics of very small clusters is similar to that of large crystallites in the sense that there still exists the dispersion of optical vibration frequencies within the LO-TO band of bulk material.

/pdf/confined-optical-vibrations-in-cdte-quantum-dots-and-4kgfwyj6up.pdf

Anabela G. Rolo

Papers

Evolution of the surface plasmon resonance of Au:TiO2 nanocomposite thin films with annealing temperature

Ferroelectric characterization of aligned barium titanate nanofibres

Resonant Raman scattering in ZnO:Mn and ZnO:Mn:Al thin films grown by RF sputtering.

Structural and optical studies of CdS nanocrystals embedded in silicon dioxide films

Confined Optical Vibrations in CdTe Quantum Dots and Clusters