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.

Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical insight

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Optical and electrical properties of polymerizing plasmas and their correlation with DLC film properties

Diamond-like carbon (DLC) films were grown from radiofrequency plasmas of acetylene-argon mixtures, at different excitation powers, P. The effects of this parameter on the plasma potential, electron density, electron temperature, and plasma activity were investigated using a Langmuir probe. The mean electron temperature increased from about 0.5 to about 7.0 eV while the mean electron density decreased from about 1.2x10(9) to about 0.2x10(9) cm(-3) as P was increased from 25 to 150 W. Both the plasma potential and the plasma activity were found to increase with increasing P. Through actinometric optical emission spectrometry, the relative concentrations of CH, [CH], and H, [H], in the discharge were mapped as a function of the applied power. A rise in [H] and a fall in [CH] with increasing P were observed and are discussed in relation to the plasma characteristics and the subimplantation model. The optical properties of the films were calculated from ultraviolet-visible spectroscopic data; the surface resistivity was measured by the two-point probe method. The optical gap, E(G), and the surface resistivity, rho(s), fall with increasing P. E(G) and rho(s) are in the ranges of about 2.0-1.3 eV and 10(14)-10(16) Omega/square, respectively. The plasma power also influences the film self-bias, V(b), via a linear dependence, and the effect of V(b) on ion bombardment during growth is addressed together with variation in the relative densities of sp(2) and sp(3) bonds in the films as determined by Raman spectroscopy.

Generalized partition function zeros of 1D spin models and their critical behavior at edge singularities

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Electrical and Optical Properties of Conductive and Transparent ITO@PMMA Nanocomposites

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Inversion in the temperature coefficient of the optical path length close to the glass transition temperature in tellurite glasses

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Somatic cell nuclear transfer is associated with altered expression of angiogenic factor systems in bovine placentomes at term

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Low-energy three-body charge transfer reactions with Coulomb interaction in the final state

Three-body charge transfer reactions with Coulomb interaction in the final state are considered within the framework of coordinate-space integro-differential Faddeev-Hahn-type equations within two- and six-state close-coupling approximations. The method is employed to study direct muon transfer in low-energy collisions of the muonic hydrogen H-mu by helium (He2+) and lithium (Li3+) nuclei. The experimentally observed isotopic dependence is reproduced.

Low-energy direct muon transfer from H to Ne10+, S16+ and Ar18+ using the two-state close-coupling approximation to the Faddeev-Hahn-type equation

We perform a three-body calculation of direct muon-transfer rates from thermalized muonic hydrogen isotopes to bare nuclei Ne10+, S16+ and Ar18+ employing integro-differential Faddeev-Hahn-type equations in configuration space with a two-state close-coupling approximation scheme. All Coulomb potentials including the strong final-state Coulomb repulsion are treated exactly. A long-range polarization potential is included in the elastic channel to take into account the high polarizability of the muonic hydrogen. The transfer rates so-calculated are in good agreement with recent experiments. We find that the muon is captured predominantly in the n = 6, 9 and 10 states of muonic Ne10+, S16+ and Ar18+, respectively.

Gap solitons in a model of a superfluid fermion gas in optical lattices

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Soliton dynamics at an interface between a uniform medium and a nonlinear optical lattice

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Synthesis of (Ca,Nd)TiO3 powders by complex polymerization, Rietveld refinement and optical properties

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Understanding the origin of photoluminescence in disordered Ca0.60Sr0.40WO4: An experimental and first-principles study

Visible photoluminescence (PL) was observed for the first time at room temperature in structurally disordered calcium strontium tungstate powder, Ca0.60Sr0.40WO4 (CSW), obtained by the polymeric precursor method. The PL behavior of CSW powders has been analyzed as a function of the disorder rate, based on experimental and theoretical studies. Quantum mechanical theory based on density functional theory at the B3LYP level has been employed to study the electronic structure of two periodic models representing both crystalline and disordered powders. Their electronic structures have been analyzed in terms of density of states, band dispersion and charge densities. The calculations indicate a break in symmetry when passing from crystalline to disordered models, creating localized electronic levels above the valence band. Moreover, a negative charge transfer process takes place from the [WO3] cluster to the [WO4] cluster. The polarization induced by the break in symmetry and the existence of localized levels favors the creation of trapped holes and electrons, originating the PL phenomenon. (c) 2007 Elsevier B.V. All rights reserved.

Structural and optical properties of GdAlO3:RE3+ (RE = Eu or Tb) prepared by the Pechini method for application as X-ray phosphors

In this work, GdAlO3:RE3+ (RE = Eu or Tb) was successfully prepared by the Pechini method at lower temperatures when compared to others methods as solid-state synthesis and sol-gel process. In accordance to the XRD data, the fully crystalline single-phase GdAlO3 could be obtained at 900 degrees C. The differential thermal analysis (DTA) shows a crystallization peak at 850 degrees C. The samples are composed by monocrystalline particles (50-120 nm) exhibiting the formation of aggregates among them, which indicates the beginning of the sinterization process. This feature indicates a strong tendency to the formation of aggregates, which is a suitable ability for the close-packing of particles, and hence a potential application in X-ray intensifying screens. Luminescence measurements indicate Gd3+ -> RE3+ energy transfer. The Eu3+ emission spectra exhibit all the characteristics D-5(0) -> F-7(j) transitions and the observed profile suggests that RE3+ ions occupy at least one site without center of symmetry. For terbium-doped samples, the D-5(3) -> F-7(j) (blue emission) and D-5(4) -> F-7(j) (green emission) transitions were observed and the ratio between them may depend on the Tb3+ content due to cross-relaxation processes. (C) 2009 Elsevier B.V. All rights reserved.

New phosphinate ligand synthesis and its effect on optical properties of the europium beta-diketonate complex

The synthesis and characterization of a new organic ligand monooctyldiphenylphosphinate (L) is described, as well as a new Eu(3+) diketonate complex [Eu(tta)(3)(L)(2)] (tta = thenoyltrifluoracetone). The ligand (L) was formed by substitution reaction (80% yield) and characterized by uni- and bidimensional (1)H, (13)C and (31)P NMR experiments, to confirm its molecular structure. The coordination of (L) to Eu(3+) in the complex [Eu(tta)(3)(L)(2)] was confirmed by FT-IR spectra. The emission spectra present the same profile when excited in Eu(3+) or in the ligands, suggesting an energy transfer from ligands to Eu(3+) ions. The emission spectra of the precursor [Eu(tta)(3)(H(2)O)(2)], and [Eu(tta)(3)(L(2))] present bands arising from f-f intra-configurational transitions. The only (5)D(0)-(7)F(0) transition shows the presence of at least one site without symmetry center. The FWHM of such transition is 7 cm(-1) and 57 cm(-1) for [Eu(tta)(3)(H(2)O)(2)] and [Eu(tta)(3)(L)(2)] complexes, respectively. This widening is provided by the presence of large groups around Eu(3+) ion. The calculated intensity parameters Omega(2) and Omega(4) show that the interaction features between center-ion and ligand are different; the small value of Omega(4) is related to long range effects of alkyl chain. The Langmuir isotherms of this ligand and complex have been investigated although their hydrolysis in water subphase does not allow stable monolayers. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim