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

http://dei-s1.dei.uminho.pt/pessoas/lgoncalves/LostLink/2009/Thermoelectric%20Thin-Films%20LMGoncalves.pdf

Optimization of thermoelectric properties on Bi2Te3 thin films deposited by thermal co-evaporation

This paper gives an overview of theoretical and experimental results on Raman-active optical phonon modes confined in nearly spherical nanocrystals (NCs) of polar semiconductor materials with cubic crystal structure. A systematic consideration of the effect of reduced dimensionality on both electrons and phonons is presented. The theoretical approach is based on a continuum lattice dynamics model and the effective mass approximation for electronic states in the NCs. Calculated resonant and non-resonant Raman scattering spectra are compared to experimental data stressing the effects of phonon confinement, type of excitation, polaron correction to the exciton spectrum enhanced because of the reduced dimensionality, and individual features of the NC material. Copyright © 2007 John Wiley & Sons, Ltd.

Raman spectroscopy of optical phonons confined in semiconductor quantum dots and nanocrystals

α- and γ-PVDF: Crystallization kinetics, microstructural variations and thermal behaviour

http://dei-s1.dei.uminho.pt/pessoas/higino/pampus/TSF28931_LG.pdf

Thermal co-evaporation of Sb2Te3 thin-films optimized for thermoelectric applications

Non-resonant Raman spectroscopy studies of a set of CdS films annealed at different temperatures were performed and showed a direct correlation between the width of the Raman peak produced by CdS-like optical phonons and the crystalline quality of the semiconductor phase probed by x-ray diffraction (XRD) and transmission electron microscopy (TEM). In order to decribe the Raman lineshape a model proposed by Trallero-Giner et al (1998 Phys. Rev. B 57 4664) was used, which considers optical phonons confined in small semiconductor spheres with a size distribution. The model is shown to give a good reproduction of the spectra of samples where the semiconductor phase is most crystalline. However, it required too large values of phonon damping to fit the spectra of several other samples, which, according to XRD and TEM data, do contain CdS nano-crystallites. This large broadening of the Raman peak was considered as inhomogeneous, i.e. associated with disorder. Numerical lattice dynamics calculations were performed for 2D binary clusters of arbitrary shape and three kinds of disorder were considered, (i) random variation of the Cd-S bond frequency from one nano-crystallite to another, (ii) cluster shape irregularities and (iii) fluctuations of the nearest-neighbour interaction constant within one cluster. It is shown that `ensemble disorder' (i) can be responsible for a shoulder above the bulk CdS phonon frequency observed for some of our samples. The effect of shape disorder (ii) is similar to that of the size dispersion producing some inhomogeneous broadening of the peak. In addition, it gives rise to an extra low-frequency mode originating from the top of the acoustic band. The force constant's disorder (iii) is shown to result in a stronger asymmetric broadening of the Raman peak.

/pdf/impact-of-disorder-on-optical-phonons-confined-in-cds-nano-261mwtwn57.pdf

Anabela G. Rolo

Papers

Optimization of thermoelectric properties on Bi2Te3 thin films deposited by thermal co-evaporation

Raman spectroscopy of optical phonons confined in semiconductor quantum dots and nanocrystals

α- and γ-PVDF: Crystallization kinetics, microstructural variations and thermal behaviour

Thermal co-evaporation of Sb2Te3 thin-films optimized for thermoelectric applications

Impact of disorder on optical phonons confined in CdS nano-crystallites embedded in a SiO2 matrix