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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Agora exibindo 1 - 4 de 4

Acesso aberto (Open Access)
Caracterização de polímeros unidimensionais (Poliacetileno, Poliazina e Poliazoeteno) através de cálculos espectroscópicos e transporte eletrônico
(Universidade Federal do Pará, 2010) LEAL, José Fernando Pereira; DEL NERO, Jordan; http://lattes.cnpq.br/5168545718455899
In this work is presented a theoretical investigation of the neutral and bipolarononlike ground and excited states of molecules and polymers isoelectronic composed by Polyacetylene, Polyazine and Polyazoethene. The results obtained, utilizing DFT and ab initio methodologies, reveal that a very good defects description can be important in the investigation of insulator-metal transition of quasi-unidimensional polymers indicating metallic behavior around the Fermi level as mechanism of conductivity of polymers. This result is consistent with experimental data and do not anticipate by Su-Schrieffer-Heeger (SSH) methodology. These results are consistent with significant features as a nanodevice and can be summarized as: (i) it could be used as single directional molecular rectiffer with a conformational geometry with small lead coupling; (ii) our non-equilibrium green function simulation present that Polyacetylene, Polyazine and Polyazoethene could rectifield without gate current; (iii) based on properties of bonds type, it can be utilized to design devices with applications in molecular electronics.
Acesso aberto (Open Access)
Difração de policristais e difração múltipla de raios X para o estudo da influência dos íons Mn+2, Mg+2 e Cu+2 nas estruturas cristalinas da L asparagina monohidratada e do sulfato de níquel hexahidratado
(Universidade Federal do Pará, 2012) MELO, Geraldo Souza de; REMÉDIOS, Cláudio Márcio Rocha; http://lattes.cnpq.br/7146076994037490
In this work we accomplished a study about the influence of doping Mn+2, Mg+2 and Cu+2 in the crystal structures of crystals of nickel sulfate hexahydrate (NSH) and L Asparagine Monohydrate (LAM). The introduction of dopants in a crystal lattice must change its physical properties or growth habit. These changes must promote the technological applications of these crystals in many areas like medicine, agriculture, optics and electronics. The NSH crystals were grown by the slow evaporation method of the solvent and doped with ions of Mn+2 and Mg+2, resulting in crystals of good quality. We measures method of X-ray diffraction of the pure crystals and polycrystalline doped and from the results obtained we refinements, using the method of Rietiveld where was observed that the same crystal structure doped showed the same tetragonal and space group that the pure crystal, having a little change in their lattice parameters and volume of its unit cells. We observed that the introduction of dopants caused changes in the lengths of the links and the angles between the nickel and oxygen atoms, this may explain why the temperature of dehydration crystals NSH:Mn and NSH:Mg is bigger than that of pure NSH. We use the X-ray Diffraction Multiple technique with synchrotron radiation in differents energies on the workstation XRD1, of the National Synchrotron Light Laboratory (LNLS) in order to identify possible changes in the structures of doped crystals of nickel sulphate and L Asparagine. The Renninger diagrams show changes in the intensity, profile and position of the secondary peaks of doped crystals caused by the introduction of dopants. The crystals were grown L Asparagine monohydrate by the method of slow solvent evaporation, and doped with ions of Cu+2. The diffraction measurements showed that the doped crystal has the same orthorhombic structure that the pure crystal. Our results indicate that the incorporation mechanisms of the Cu+2 ions in the crystal lattice of Asparagine Monohydrate L occur in interstitial form. Changes were detected in intensity as well as in the positions and profile diagrams Renninger secondary peaks in the crystal doped.
Acesso aberto (Open Access)
Estudo de nanofios de Au e dendrímeros
(Universidade Federal do Pará, 2010-01-12) COSTA, José Francisco da Silva; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699
First part of this work is about the classical molecular dynamics simulation of the interaction of matrix systems of parallel nanowires of Au as a function of time. The results find the time of collision between the wires of the array. The second part of this work is using classical molecular dynamics simulation for five generations of PAMAM dendrimers, each interacting individually with a carbon nanotube as a function of time resulting in a molecular motor. Furthermore, it were calculated the absorption spectra of this system and it was found that they could be nanomotors controlled by light. For all these systems were calculated kinetic energy, potential, speed, thermodynamic properties as molar entropy variation, molar heat capacity and temperature in situ. These quantities provide us with valuable information about the behavior of these systems.
Acesso aberto (Open Access)
Propriedades magnéticas de nanoestruturas adsorvidas em superfícies metálicas
(Universidade Federal do Pará, 2011) BEZERRA NETO, Manoel Maria; KLAUTAU, Ângela Burlamaqui; http://lattes.cnpq.br/4323567432559309
We use the first principles RS-LMTO-ASA (Real Space - Linear Muffin-Tin Orbital - Atomic Sphere Approximation) method, based on the Density Functional Theory and implemented to calculate noncollinear magnetic structures, to investigate the magnetic properties of nanostructures adsorbed on metallic surfaces. We have considered different geometries and sizes such as adatoms, dimers, trimers, nanowires, and nanostructures with triangular geometry of Fe, Fe-Co and Fe-Pt on Pt(111), as well as Mn nanostructures on Ag(111) surface. The Fe-Co nanowires adsorbed on Pt(111) are found to order ferromagnetically regardless of the nanowire size. We find enhanced spin and orbital moments at Fe and Co sites compared to what is found in bulk, which is attributed to the reduced coordination number presented at the surface. We also analyzed how these moments vary as a function of the concentration of these elements at the nanowires. For systems composed by Fe-Pt nanowires adsorbed on Pt(111), our results show that it is possible to tune the exchange interaction between magnetic adatoms (Fe) by introducing a different number of Pt atoms to link them. For instance, the exchange interaction between Fe adatoms can be considerably increased by introducing Pt chains to link them. Moreover, either a ferromagnetic or an antiferromagnetic configuration between magnetic adatoms (Fe) can be stabilized depending on the Pt spacer thickness. Furthermore, even a non-collinear magnetic ordering can be obtained tuned by Pt-mediated atoms. For Mn clusters on Ag(111), the exchange interactions between Mn sites depend not only on the distance between the atoms, but also on the coordination number of each site. Therefore, the non-collinear ordering in these nanostructures is caused not only if antiferromagnetism is frustrated by the cluster geometry, but also by the competition between short and long range exchange interactions. The results obtained are in general in good agreement with experiment and other calculations, when available in the literature.

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