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Item Estudo de encapsulação de nanopartículas magnéticas em nanoporos de alumina.(Universidade Federal de Goiás, 2010-05-26) BRANQUINHO, Luis Cesar; BAKUZIS, Andris Figueiroa; http://lattes.cnpq.br/3477269475651042In this work we investigated the encapsulation of magnetite nanoparticles into the nanopores of anodic alumina membranes using atomic force microscopy (AFM), vibrating sample magnetometer (VSM) and electron magnetic resonance (EMR). Three biocompatible magnetic fluids, with different nanoparticle diameters, stably dispersed in water at physiological conditions, were used. The nanoparticles were obtained through the coprecipitation method and characterized by X-ray diffraction, from which we obtained the nanoparticle size and confirmed the crystal structure. The Scherrer´s relation revealed a nanoparticle diameter of 10.1nm, 12.3nm and 13.8nm. The alumina membrane were prepared through anodization process. The nanopores were arranged on a hexagonal lattice with an alumina thickness of 4 μm, a distance between pores (center to center) of 105 nm, and samples containing nanopores with diameter of 35 nm or 80 nm. The method of encapsulation of nanoparticles consisted of depositing a drop of magnetic fluid into the surface of alumina. The fluid enters the nanopores through capillarity carrying the nanoparticles into it. AFM images prove that we had success in encapsulating nanoparticles only for the alumina samples with nanopores with a size of 80 nm. Magnetization data of the alumina sample containing nanoparticles with a diameter of 13.8nm encapsulated into nanopores of 80 nm, revealed an increase, with respect to the first procedure of encapsulation, of 48 % of the nanoparticles internalized into the nanopore after the second process of encapsulation. Further, different from all the samples investigated, EMR data for the alumina containing nanopores of 80 nm and nanoparticles of 13.8 nm, after the first procedure of encapsulation, had shown perpendicular magnetization with respect to the alumina surface. The EMR spetra were curve fitted using two Gaussian lines, one representing the nanoparticles with magnetization parallel to the surface and the other perpendicular. AFM images suggest, in our sample, that residues on the alumina surface are responsible for the parallel component. The magnetic resonance field data, for the perpendicular contribution, were analyzed taking into account in the energy density terms with uniaxial and cubic symmetry. The uniaxial energy contribution had a term due to magnetic dipolar interaction, between nanoparticles forming a linear chain, a magnetostatic term, due to the nanostructures self-organization, and also a magnetoelastic contribution, which came from the stress generated by the packing of nanoparticles, whose origin were related to the dipolar interaction between nanoparticles forming the linear chain. Indeed, the theoretical analysis allowed us to conclude that the mean size of the chain could vary from 4 to 9.5 nanoparticles. Finally, after heating the alumina, at 300°C for one hour, which contained nanoparticles with a size of 10.1 nm, and dissolving it in NaOH aqueous solution, AFM data were obtained. The AFM images confirmed the existence of nanowires. The diameter distribution, obtained from the AFM images, were curve fitted with a lognormal distribution revealing a modal diameter for the nanowires of 25,8 0, ± 4nm and diameter dispersity of 0,30 ± 0,02nm .Item Ressonância Ferromagnética em Super-Redes NiFe/Ru(Universidade Federal de Goiás, 2009-04-14) LANDI JUNIOR, Salmon; PELEGRINI, Fernando; http://lattes.cnpq.br/0159280600583768The Ferromagnetic Resonance (FMR) technique was used to study the magnetic anisotropy of NiFe/Ru multilayers. The FMR spectra and absorption fields of multilayers with Ru layers thickness bellow 20 Å are the same as that of single monolayer films. Evidence of the coupling between the magnetic layers also is given by the fact that for the sample with Ru thickness equal to 7 Å, in normal configuration of the applied static field, spin-wave resonance modes also are excited by the microwave field. The interlayer coupling constant obtained is equal to 1, 1 £ 10¡7 erg/cm. For the set of samples with different NiFe thicknees, the analysis of the effective magnetic anisotropy in terms of volume and surface contributions, gives KV = 3, 4 £ 106 erg/cm3 and KS = 1, 2 erg/cm2.Item Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica(Universidade Federal de Goiás, 2009-03-26) OLIVEIRA, Leonardo Bruno Assis; FONSECA, Tertius Lima da; http://lattes.cnpq.br/8193800922148980Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electronic polarization, we have used an iterative procedure based on the S-QM/MM methodology to determine the in-solution dipole moment of orto-betaine in presence of water molecules treated as point charges. MP2/cc-pVDZ calculations on the configurations bearing the orto-betaine molecule electrostatically embedded in the 320 water molecules show that the solute polarization increases the dipole moment of orto-betaine, compared to gas phase, by 49%, giving the in-solvent dipole values of 12.2 D. MC simulation results for the Helmholtz free energy as function of the torsion angle indicate that the mosts table conformer of the orto-betaine in water is that with an angle of 60o, after including solute polarization. The average number of solute-solvent hydrogen bonds was analyzed and it was found a large increase of 3,25 in polarized situation to only 1,82 in the unpolarized situation. Modeling the water molecules by point charges (electrostatic embedding), the results show that solvent effects on the absorption spectrum have a significant contribution of the electrostatic interactions. In comparison with the result of gas-phase, TD-BHandHLYP/6311+G(2d,p) calculations give for the π → π∗ electronic transition solvatochromic shifts of 0.42 eV and 0.90 eV for the unpolarized and polarized orto-betaine, respectively. The experimental spectral shift value of 0.90 eV is very well reproduced by the present theoretical results after including the solute polarization. The TD-B3LYP/6311+G(2d,p) model gives the corresponding value for the polarized orto-betaine of 0.52 eV which is an underestimated result in qualitative agreement with experiment. This study indicates that the inclusion of the solute polarization is important for a reliable description of the spectral shifts considered here.Item Efeitos da correlação eletrônica sobre as polarizabilidades longitudinais do polidifluoroacetileno(Universidade Federal de Goiás, 2005-03-31) TORRES, Elber Magalhães; FONSECA, Tertius Lima da; http://lattes.cnpq.br/8193800922148980; AMARAL, Orlando Afonso Valle do; http://lattes.cnpq.br/5776659588409128This work presents ab initio results, including correlation corrections, for the static longitudinal linear polarizability, ®L, and longitudinal second hyperpolarizability, °L, of planar and twisted fluorinated polyacetylene (polyacetylene) chains. These electric properties were calculated by the finite field (FF) method and the correlated energies were obtained by means of the second order MÁller-Plesset perturbation theory (MP2). Our MP2 calculations were performed using the 6-31G basis set, although the geometry optimization involved both, the 6-31G and 6-31G(d) basis sets. Our results show that the incorporation the electron of correlation effects in the calculations of the polarizabilities, specially the hyperpolarizabilities, is essencial in order to obtain reliable estimates of these properties. Our estimates also demonstrate that the substitution of the H atoms in polyacetylene by F atoms, a procedure that gives rise to polydifluoroacetylene (PDFA), has the effect of incrasing the non-linear response of this material.Item Geração e Propriedades de Superposição de Estados Comprimidos deslocados.(Universidade Federal de Goiás, 2007-07-20) WEBER, Paulo Estevão Rezende; BASEIA, Basilio; http://lattes.cnpq.br/5804506385505435; AVELAR, Ardiley Torres; http://lattes.cnpq.br/5732286631137637A feasible scheme for generating squeezed states of superposiçãao displaced in superconducting cavities is presented. The characteristics and properties, especially the non-classical, are studied by means of the Wigner function and Q parameter of Mandel. The probability of successful generation of such superposition are also considered.