Theoretical investigation of electronic and optical properties of andalusite within density functional theory

The electronic and optical properties of andalusite were studied by using quantum-mechanical calculations based on the density functional theory (DFT). The electronic structure shows that andalusite has a direct band gap of 5.01 eV. The complex dielectric function and optical constants, such as extinction coefficient, refractive index, reflectivity and energy-loss spectrum, are calculated. The optical properties of andalusite are discussed based on the band structure calculations. It is shown that the O-2p states and Al-3s states play a major role in optical transitions as initial and final states, respectively. (C) 2010 Elsevier Ltd. All rights reserved.

Thermoluminescence and optical absorption studies of natural grossular minerals

The optical absorption spectra of two samples of grossular have been measured at room temperature. An intense charge transfer band (UVCT) of iron extends to the visible and near infrared region. Some peaks associated to Fe3+ ions in tetrahedral and octahedral positions have been identified and their energy levels were computed. Mn2+ and Fe2+ ions are responsible with some bands and probably these ions occupy dodecahedral positions. No change in the intensity of optical absorption spectra were found after gamma dose, but only the 505 nm band decreases with irradiation. The OH spectra, consisting of OH overtones at 2750nm and asymmetric OH bands in the near infrared region were observed in the two samples. The heat treatment produces Fe2+ -> Fe3+ and Mn2+ -> Mn3+ by oxidation. This last was observed in sample II only. The thermally stimulated luminescence of both grossular samples has been investigated. Due to differences in iron and manganese concentration, not only a large difference has been observed in their optical absorption behavior, but also a striking difference in their thermoluminescent behavior. Actually, it is not clear whether other impurities such as Ti, Na and K that are present in quite different concentration in grossular I and II are also contributing to the thermoluminescenct properties of both samples. (C) 2008 Elsevier Ltd. All rights reserved.

Temperature Dependence of Rb(2) Molecule Formation Rate Constant in a Magneto-Optical Trap

In this paper, we report the measurement of Rb(2) molecule formation rate constant due to a two body process in a magneto-optical trap as a function of the sample temperature. The ground state molecules are detected by two-photon ionization, through the intermediate a(3)Sigma(+)(u) -> 2(3)Pi(g) molecular band. Our results show that the Rb(2) molecules formed in the MOT could be due to a wave shape resonance, which enhances the molecule formation rate. This effect may be used to enhance the molecule production; and therefore it maybe important to future experiments involving production and trapping of cold ground state molecules.

Structural and optical properties on thulium-doped LHPG-grown Ta(2)O(5) fibres

Structural, spectroscopic and dielectric properties of thulium-doped laser-heated pedestal Ta(2)O(5) as-grown fibres were studied. Undoped samples grow preferentially with a single crystalline monoclinic structure. The fibre with the lowest thulium content (0.1 at%) also shows predominantly a monoclinic phase and no intra-4f(12) Tm(3+) recombination was observed. For sample with the highest thulium amount (1.0 at%), the appearance of a dominant triclinic phase as well as intraionic optical activation was observed. The dependence of photoluminescence on excitation energy allows identification of different site locations of Tm(3+) ions in the lattice. The absence of recombination between the first and the ground-state multiplets as well as the temperature dependence of the observed transitions was justified by an efficient energy transfer between the Tm(3+) ions. Microwave dielectric properties were investigated using the small perturbation theory. At a frequency of 5 GHz, the undoped material exhibits a dielectric permittivity of 21 and for thulium-doped Ta(2)O(5) samples it decreases to 18 for the highest doping concentration. Nevertheless, the dielectric losses maintain a very low value. (C) 2008 Elsevier Ltd. All rights reserved.

Thickness and Annealing Temperature Effects on the Optical Properties and Surface Morphology of Layer-by-Layer Poly(p-phenyline vinylene) plus Dodecylbenzenesulfonate Films

The fabrication of controlled molecular architectures is essential for organic devices, as is the case of emission of polarized light for the information industry. In this study, we show that optimized conditions can be established to allow layer-by-layer (LbL) films of poly(p-phenylene vinylene) (PPV)+dodecylbenzenesulfonate (DBS) to be obtained with anisotropic properties. Films with five layers and converted at 110 degrees C had a dichroic ratio delta = 2.3 and order parameter r = 34%, as indicated in optical spectroscopy and emission ellipsometry data. This anisotropy was decreased with the number of layers deposited, with delta = 1.0 for a 75-layer LbL PPV + DBS film. The analysis with atomic force microscopy showed the formation of polymer clusters in a random growth process with the normalized height distribution being represented by a Gaussian function. In spite of this randomness in film growth, the self-covariance function pointed to a correlation between clusters, especially for thick films. In summary, the LbL method may be exploited to obtain both anisotropic films with polarized emission and regular, nanostructured surfaces. (c) 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 206-213, 2011

Effect of Eu(2)O(3) doping on Ta(2)O(5) crystal growth by the laser-heated pedestal technique

High energy band gap hosts doped with lanthanide ions are suitable for optical devices applications To study the potential of Ta(2)O(5) as a host compound pure and Eu(2)O(3)-doped Ta(2)O(5) crystal fibers were grown by the laser-heated pedestal growth technique in diameters ranging from 250 to 2600 pm and in lengths of up to 50 mm The axial temperature gradient at the solid/liquid interface of pure Ta(2)O(5) fibers revealed a critical diameter of 2200 gm above which the fiber cracks X-ray diffraction measurements of the pure Ta(2)O(5) single crystals showed a monoclinic symmetry and a growth direction of [1 (1) over bar 0] An analysis of the pulling rate as a function of the fiber diameter for Eu(2)O(3)-doped Ta(2)O(5) fibers indicated a well defined region in which constitutional supercooling is absent Photoluminescence measurements of pure Ta(2)O(5) crystals using excitation above the band gap (3 8 eV) were dominated by a broad unstructured green band that peaked at 500 nm Three Eu(3+)-related optical centers were identified in the doped samples with nominal concentrations exceeding 1 mol% Two of these centers were consistent with the ion in the monoclinic phase with different oxygen coordinations The third one was visible in the presence of the triclinic phase (C) 2010 Elsevier B V All rights reserved

Remote Spectroscopy in the Visible Using Fibers on the Optical Internet Network

The work presented here demonstrates the feasibility of using the single-mode fibers of an optical Internet network to deliver visible light between separate laboratories as a way to perform remote spectroscopy in the visible for teaching purposes. The coupling of a broadband light source into the single-mode fiber (SMF) and the characterization of optical losses as a function of the wavelength are discussed. Sample spectra were measured with a portable spectrometer controlled by an acquisition program developed with the LabVIEW software that allows the data to be collected and analyzed.

Quasi-perfect state transfer in a bosonic dissipative network

In this paper we propose a scheme for quasi-perfect state transfer in a network of dissipative harmonic oscillators. We consider ideal sender and receiver oscillators connected by a chain of nonideal transmitter oscillators coupled by nearest-neighbour resonances. From the algebraic properties of the dynamical quantities describing the evolution of the network state, we derive a criterion, fixing the coupling strengths between all the oscillators, apart from their natural frequencies, enabling perfect state transfer in the particular case of ideal transmitter oscillators. Our criterion provides an easily manipulated formula enabling perfect state transfer in the special case where the network nonidealities are disregarded. We also extend such a criterion to dissipative networks where the fidelity of the transferred state decreases due to the loss mechanisms. To circumvent almost completely the adverse effect of decoherence, we propose a protocol to achieve quasi-perfect state transfer in nonideal networks. By adjusting the common frequency of the sender and the receiver oscillators to be out of resonance with that of the transmitters, we demonstrate that the sender`s state tunnels to the receiver oscillator by virtually exciting the nonideal transmitter chain. This virtual process makes negligible the decay rate associated with the transmitter line at the expense of delaying the time interval for the state transfer process. Apart from our analytical results, numerical computations are presented to illustrate our protocol.

Optical and electrical characterization of samaria-doped ceria

Ce(0.8)SM(0.2)O(1.9) and CeO(2) nanomaterials were prepared by a solution technique to produce an ultrafine particulate material with high sinterability. In this work, the structural characteristics, the photoluminescent behavior and the ionic conductivity of the synthesized materials are focused. The thermally decomposed material consists of less than 10 nm in diameter nanoparticles. The Raman spectrum of pure CeO(2) consists of a single triple degenerate F(2g) model characteristic of the fluorite-like structure. The full width at half maximum of this band decreases linearly with increasing calcination temperature. The photoluminescence spectra show a broadened emission band assigned to the ligand-to-metal charge-transfer states O -> Ce(4+). The emission spectra of the Ce(0.8)Sm(0.2)O(1.9) specimens present narrow bands arising from the 4G(5/2) -> (6)H(J) transitions (J = 5/2, 7/2, 9/2 and 11/2) of Sm(3+) ion due to the efficient energy transfer from the O -> Ce(4+) transitions to the emitter 4G(5/2) level. The ionic conductivity of sintered specimens shows a significant dependence on density. (C) 2009 Elsevier B.V. All rights reserved.

Optical properties of red, green and blue emitting rare earth benzenetricarboxylate compounds

Red, blue and green emitting rare earth compounds (RE(3+) = Eu(3+), Gd(3+) and Tb(3+)) containing the benzenetricarboxylate ligands (BTC) [hemimellitic (EMA), trimellitic (TLA) and trimesic (TMA)] were synthesized and characterized by elemental analysis, complexometric titration, X-ray diffraction patterns, thermogravimetric analysis and infrared spectroscopy. The complexes presented the following formula: [RE(EMA)(H(2)O)(2)], [RE(TLA)(H(2)O)(4)] and [RE(TMA)(H(2)O)(G)], except for Tb-TMA compound, which was obtained only as anhydrous. Phosphorescence data of Gd(3+)-(BTC) complexes showed that the triplet states (T) of the BTC(3-) anions have energy higher than the main emitting states of the Eu(3+) ((5)D(0)) and Tb(3+) ((5)D(4)), indicating that BTC ligands can act as intramolecular energy donors for these metal ions. The high values of experimental intensity parameters (Omega(2)) of Eu(3+)-(BTC) complexes indicate that the europium ion is in a highly polarizable chemical environment. Based on the luminescence spectra, the energy transfer from the T state of BTC ligands to the excited (5)D(0) and (5)D(4) levels of the Eu(3+) and Tb(3+) ions is discussed. The emission quantum efficiencies (eta) of the (5)D(0) emitting level of the Eu(3+) ion have been also determined. In the case of the Tb(3+) ion, the photoluminescence data show the high emission intensity of the characteristic transitions (5)D(4) -> (7)F(J) (J=0-6), indicating that the BTC ligands are good sensitizers. The RE(3+)-(BTC) complexes act as efficient light conversion molecular devices (LCMDs) and can be used as tricolor luminescent materials. (C) 2009 Elsevier B.V. All rights reserved.

Optical and structural properties of PbI(2) thin films

Lead iodide thin films were fabricated using the spray pyrolysis technique. Milli-Q water and N.N-dimethylformamide were used as solvents under varying deposition conditions. Films as thick as 60 mu m were obtained. The optical and structural properties of the samples were investigated using Photoluminescence, Raman scattering, X-ray diffraction, and Scanning electron microscopy. In addition, the study included also the electronic properties which were investigated by measuring the dark conductivity as a function of temperature. The deposition technique seems to be promising for the development of thick films to be used in medical imaging.

Orange juice decreases low-density lipoprotein cholesterol in hypercholesterolemic subjects and improves lipid transfer to high-density lipoprotein in normal and hypercholesterolemic subjects

Orange juice (OJ) is regularly consumed worldwide, but its effects on plasma lipids have rarely been explored. This study hypothesized that consumption of OJ concentrate would improve lipid levels and lipid metabolism, which are important in high-density lipoprotein (HDL) function in normolipidemic (NC) and hypercholesterolemic (HCH) subjects. Fourteen HCH and 31 NC adults consumed 750 mL/day OJ concentrate (1:6 OJ/water) for 60 days. Eight control subjects did not consume OJ for 60 days. Plasma was collected before and on the last clay for biochemical analysis and an in vitro as

Mathematical tests about the existence and applications of PPS-wavelets in function approximation problems

Neural networks and wavelet transform have been recently seen as attractive tools for developing eficient solutions for many real world problems in function approximation. Function approximation is a very important task in environments where computation has to be based on extracting information from data samples in real world processes. So, mathematical model is a very important tool to guarantee the development of the neural network area. In this article we will introduce one series of mathematical demonstrations that guarantee the wavelets properties for the PPS functions. As application, we will show the use of PPS-wavelets in pattern recognition problems of handwritten digit through function approximation techniques.

Photoinduced hole-transfer in semiconducting polymer/low-bandgap cyanine dye blends: evidence for unit charge separation quantum yield

Power-conversion efficiencies of organic heterojunction solar cells can be increased by using semiconducting donor-acceptor materials with complementary absorption spectra extending to the near-infrared region. Here, we used continuous wave fluorescence and absorption, as well as nanosecond transient absorption spectroscopy to study the initial charge transfer step for blends of a donor poly(p-phenylenevinylene) derivative and low-band gap cyanine dyes serving as electron acceptors. Electron transfer is the dominant relaxation process after photoexcitation of the donor. Hole transfer after cyanine photoexcitation occurs with an efficiency close to unity up to dye concentrations of similar to 30 wt%. Cyanines present an efficient self-quenching mechanism of their fluorescence, and for higher dye loadings in the blend, or pure cyanine films, this process effectively reduces the hole transfer. Comparison between dye emission in an inert polystyrene matrix and the donor matrix allowed us to separate the influence of self-quenching and charge transfer mechanisms. Favorable photovoltaic bilayer performance, including high open-circuit voltages of similar to 1 V confirmed the results from optical experiments. The characteristics of solar cells using different dyes also highlighted the need for balanced adjustment of the energy levels and their offsets at the heterojunction when using low-bandgap materials, and accentuated important effects of interface interactions and solid-state packing on charge generation and transport.

DFT study of alpha-alanine as a function of the medium polarity

The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.