Dissertações em Física (Mestrado) - PPGF/ICEN
URI Permanente para esta coleçãohttps://repositorio.ufpa.br/handle/2011/2340
O Mestrado Acadêmico iniciou-se em 2003 e pertence ao Programa de Pós-Graduação em Física (PPGF) do Instituto de Ciências Exatas e Naturais (ICEN) da Universidade Federal do Pará (UFPA).
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Item Acesso aberto (Open Access) Estudo de propriedades estruturais e de piezeletricidade nos cristais de ADP e KDP puros e dopados com íons Ni2+ e Mn3+ com DMRX utilizando radiação síncrotron(Universidade Federal do Pará, 2010-08-31) GOMES, Eduardo José de Lima; REMÉDIOS, Cláudio Márcio Rocha; http://lattes.cnpq.br/7146076994037490The X-ray multiple diffraction using synchrotron radiation has been applied to study transition metal cátions Mn 3+ and Ni 2+ incorporated into Ammonium Diydrogen Phosphate (ADP) Crystal lattice and potassium dihydrogen phosphate (KDP). The results shows that regarding peak positions and number of peaks all the profilets look almost identical. This fact alone tells us that the unit cell parameters and the crystal symmetry are practically the same regardless of the incorporation of Mn 3+ and Ni 2+ cations. Accurate calculation of the unit-cell parameters revels that the lattices lattices parameters a = b increase and lattices parameters c decrease following Ni 2+ and Mn 3+ incorporation. In the measurements for the two wavelengths ADP:Mn crystal exhibit asymmetric peak profiles and no extra peak appears in the whole Mn 3+ doped RS. On the other hand, in the ADP:Ni measurements one can clearly observe: (i) suppression of the intensity profile asymmetry in secondary peaks for the Ni 2+ doped RS (below l Ni 2+ Kedge) and also, (ii) marked asymmetry inversion (above l Ni 2+ Kedge), for example the peak (5-12) / (-112) which represents a four beam case. These results indicate that synchrotron radiation RS is a high resolution probe to be used in the impurity incorporation in the ADP lattice. Moreover we have investigated ADP:Mn, KDP:Mn and KDP:Ni crystals using X-ray diffraction at room temperature. The results of the measurements of 440 and 066 reflections allow obtaining the d 36 and d 25 coefficients. We reported on the experimental verification based on X-ray measurements, the d 36 piezoelectric coefficients increased with doping of the Mn and Ni 2+ in the KDP and in ADP crystals.Item Acesso aberto (Open Access) Investigação da dinâmica sequêncial Monte Carlo/Mecânica Quântica para sitemas moleculares orgânicos(Universidade Federal do Pará, 2007-03) GESTER, Rodrigo do Monte; DEL NERO, Jordan; http://lattes.cnpq.br/5168545718455899The main objective of this work is to investigate theoretically the electronic and optical properties of organic compounds on liquid enviroment. The understanding of interactions on liquid systems is very important for the description of phenomena in many parts of the Science, like Physics, Chemistry, Biology and Materials. Also as in the development of optical materials. The thermal fluctuations make that lots of configurations can be generated. This is the reason of the statistical behavior realized in liquid systems. Considering these difficulties, to describe liquid systems, the sequential Monte Carlo / quantum mechanics (S-MC/QM) treatment is used in this work. On this procedure, first the liquid structure is generated by MC simulation and later, only the most important part of the system is treated as quantum mechanics.Using the above procedure, the quantum properties of the Methyl Orange (MO) and O 2,3-dimethyl thiene[3,4-b]pirazine (DTP) were investigated. MO is a well known pH indicator and can be found under basic and acidic conditions. Its minimal energy geometries were obtained by Density Functional Theory by the B3LYP functional, being the system described by Pople basis with one polarization function (6-31G*). To obtain the average properties of the quantum observables of these systems quantum chemistry calculations were performed within semi-empirical INDO/S-CI approach. About the absorption spectra of the MO, the experimental data presented in scientific literature reports a broad band placed on the lowest energies, more precisely between 400 and 600 nm. Our theoretical results for the alcaline form show an intense π → π* transition at about 432.4±0.03 nm and under acidic conditions, considering the MO acidic form, this transition appears at about 507.4±0.12, 496.4±0.28 or 545.3±0.10 nm, showing good agreement with experimental results. The DTP is a particular system used in the production of low band gap polimers. Its electrical and optical properties were obtained by the novel Average Solvent Electrostatic Configuration (ASEC) methodology. The ASEC procedure include a solvent molecules point charges and permits obtaining quantum mechanical quantities performing only few quantum calculations. For DTP, using the Mφller- Plesset second order perturbation thoery (MP2) and the aug-cc-pVDZ, the electric dipole moment 1.16 D was reached performing only four quantum calculations on representative configurations, presenting an increase of 42% when compared to the isolated dipole. The polarizability also was apparised considering the same level of dipole calculation, the average value 132.7 a30 was observed. The lowest energy region of the absorption spectra was also investigated by ASEC procedure and using both, semi-empirical and DFT quantum approaches. This absorption region is the reason of contraditory conclusions about of the n → π* and π → π* transitions. Our results show these excitations are observed and they can overlap themselves. As example, our DFT results using the B3LYP functional show that these transitions are placed at about 360.63 and 351.15 nm, respectively, being in good agreement with experimental predictions.Item Acesso aberto (Open Access) Medidas de não-linearidades utilizando a técnica de varredura-Z aplicada a mistura ácido oleico e beta-caroteno(Universidade Federal do Pará, 2011) SILVA, Kleber José Rosario da; MOREIRA, Sanclayton Geraldo Carneiro; http://lattes.cnpq.br/7312223977002681We use the Z-scan technique to determine the nonlinear optical parameter (nonlinear refraction index) from oleic acid and beta-carotene diluted in oleic acid. The concentrations of the studied mixture were as the following: 0, 5.6, 11.3, 22.5, 30, 45 and 60 μg/ml. The nonlinear refraction index were evaluated considering the experimental data and Sheik-Bahae theory. The pure oleic acid and the solution of oleic acid with beta-carotene (60 μg/ml) presented nonlinear absorption and its coefficient were calculated. We obtain too nonlinear refraction index for some Amazon vegetable oils.Item Acesso aberto (Open Access) Propriedades magnéticas de nanoestruturas de metais de transição 3d adsorvidas na superfície de Pt(111)(Universidade Federal do Pará, 2008) CORRÊA JÚNIOR, Gregório Barbosa; KLAUTAU, Ângela Burlamaqui; http://lattes.cnpq.br/4323567432559309In this work we use the first principles RS-LMTO-ASA (“Linear Muffin-Tin Orbital - Atomic Sphere Approximation”) method, based on the Density Functional Theory and implemented to calculate non-collinear magnetic structures, to investigate the magnetic properties of 3d (Cr, Mn, Fe, Co and Ni) nanostructures adsorbed on Pt(111). Different geometries such as adatoms, dimmers, trimmers, linear and zig-zag wires have been considered, with cluster sizes varying between 2 and 7 atoms. The Fe, Co and Ni clusters are found to order ferromagnetically regardless of the cluster geometry. We find enhanced spin and orbital moments at Fe, Co and Ni sites compared to what is found in bulk, which is attributed to the reduced coordination number present at the surface. For Mn and Cr clusters on Pt(111), antiferromagnetic exchange interactions between nearest neighbors are found to cause collinear antiferromagnetic ordering when the geometry allows it. If the antiferromagnetism is frustrated by the cluster geometry, noncollinear ordering is found. The values are in general in good agreement with experiment and other calculations, when available in the literature.Item Acesso aberto (Open Access) Propriedades magnéticas de nanoestruturas de metais de transição 3d em superfícies de Pd(Universidade Federal do Pará, 2012) RODRIGUES, Débora Carvalho de Melo; KLAUTAU, Ângela Burlamaqui; http://lattes.cnpq.br/4323567432559309Motivated by experimental studies of 3d transitional metal monolayers on Pd surfaces, we studied the complex magnetism of nanostructures, intermixed or adsorbed, on metallic surfaces, via ab initio calculations. We used the RS-LMTO-ASA method (Real Space - Linear Muffin-Tin Orbitals - Atomic Sphere Approximation), which is based on the Density Functional Theory and has been implemented to calculate non-collinear magnetic structures. With this purpose, we investigated intermixed metallic (Cr, Mn, Fe, Co and Ni) nanostructures and alloys (2 x 2) in Pd (110) surface and also adsorbed nanostructures on Pd (111). For intermixed nanostructures in Pd (110), we analyzed the behavior of the spin and orbital magnetic moments as function of the number of first neighbors and the valence number of the 3d metals. We verified a collinear magnetism for most of the cases, except for the Cr and Mn geometrically frustrated structures, which present noncollinear magnetic configurations. For Cr nanowires adsorbed on Pd (111), we obtained a collinear antiferromagnetic configuration for chains with up to 9 atoms. For the nanowire with 10 atoms of Cr, the magnetic ordering is antiferromagnetic canted. For two dimensional Cr nanostructures adsorbed on Pd (111), we obtained complex noncollinear magnetic structures, with different chiralities.Item Acesso aberto (Open Access) Seção de choque de absorção de buracos negros de Schwarzschild e de buracos acústicos canônicos(Universidade Federal do Pará, 2008-02-22) OLIVEIRA, Ednilton Santos de; CRISPINO, Luís Carlos Bassalo; http://lattes.cnpq.br/4033994493756291In this dissertation we compute the absorption cross section of Schwarzschild black holes for the massless scalar and electromagnetic fields. We also compute the absorption cross section of canonical acoustic holes for sound waves. We use a numerical method to obtain the results in arbitrary frequencies. We also obtain analytic expressions for the low- and high-frequency absorption cross sections. The numerical results are in excellent agreement with the low- and high-frequency absorption cross section values obtained analytically. In the zero-frequency limit the absorption cross section tends to the event horizon area value for both the massless scalar field in Schwarzschild spacetime and the canonical acoustic hole cases. However, as the frequency increases, these two results become very different. This shows that, although the spacetime geometry does not influence the absorption cross section in the zero-frequency limit, it is important for arbitrary frequencies. We also see that massless scalar and electromagnetic absorption cross section values for the Schwarzschild black hole coincide for high enough frequencies and angular momenta. The spin of the scattered particle, in this case, although being very important for low frequencies, becomes less relevant to the absorption cross section value as the frequency and the angular momentum of the incident particle increase.Item Acesso aberto (Open Access) Sólitons latentes, cordas negras, membranas negras e equações de estado em modelos de Kaluza-Klein(Universidade Federal do Pará, 2012-06-04) MEDEIROS, Orival Rocha de; CRISPINO, Luís Carlos Bassalo; http://lattes.cnpq.br/4033994493756291In Kaluza-Klein models with an arbitrary number of toroidal internal spaces, we investigate soliton solutions which describe the gravitational field of a massive compact object. Each di-dimensional torus has its own scale factor Ci, i = 1, ..., N, which is characterized by a parameter Yi. We single out the physically interesting solution corresponding to a pointlike mass. For the general solution we obtain equations of state in the external and internal spaces. These equations demonstrate that the point-like mass soliton has dust-like equations of state in all spaces. We also obtain the parameterized post-Newtonian parameters, which give the possibility to obtain the formulas for perihelion shift, deflection of light and time delay of radar echoes. Additionally, the gravitational experiments lead to a strong restriction on the parameters of the model: T = ƩNi=1 diYi = −(2, 1±2, 3)×10−5. The point-like mass solution with Y1 = . . . = YN = (1+ƩNi=1 di)−1 contradicts this restriction. The condition T = 0 satisfies the experimental limitation and defines a new class of solutions which are indistinguishable from general relativity. We call such solutions latent solitons. Black strings and black branes with Yi = 0 belong to this class. Moreover, the condition of stability of the internal spaces singles out black strings/branes from the latent solitons and leads uniquely to the black string/brane equations of state pi = −ε/2, i = 1, . . . ,N, in the internal spaces and to the number of the external dimensions d0 = 3. The investigation of multidimensional static spherically symmetric perfect fluid with dust-like equation of state in the external space confirms the above results.Item Acesso aberto (Open Access) Transporte eletrônico e quiralidade molecular: um estudo de dispositivos orgânicos em sistemas de dois terminais(Universidade Federal do Pará, 2010-06-18) SILVA, Shirsley Joany dos Santos da; DEL NERO, Jordan; http://lattes.cnpq.br/5168545718455899In this work, we simulate the electronic distribution properties as charge in two molecular organic compounds, the Ponceau SS (PSS) and Oligo-(para)phenylene-vinylene (PPV), by means of ab initio calculations and the Nonequilibrium Green function (NEGF) method. These methods demonstrate equivalence to the description of molecular device. We make quantum calculations for the Hamiltonian derivative Hartree-Fock (HF) and obtained the current-voltage characteristics (I-V) for the two molecular structures. With the method NEFG, we model the transport through of electronics multilevel system obtaining the current by parameters that describe the resonances and the asymmetry of the system. In response the PSS demonstrated an asymmetric characteristic for direct and reverse polarization, the resonance is reached and confirm the device as a bi-directional molecular transistor. For the PPV also investigate the geometric properties through the connection between electronic transport and the degree of chirality calculated means chiral index that only depends on the atomic positions. Since, the structural properties of chiral molecules can induce an asymmetry in the electron transport, resulting in the grinding process. We demonstrated that corrent-voltage and dipole moment are proportional to the degree of molecular chirality. This result suggests that the electronic transport in this system can be exploited in assessing the degree of chirality.