01. Universidade Federal Rural de Pernambuco - UFRPE (Sede)
URI permanente desta comunidadehttps://arandu.ufrpe.br/handle/123456789/1
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2 resultados
Resultados da Pesquisa
Item Simulação do confinamento eletrônico em sistemas moleculares utilizando átomos fantasmas(2021-12-23) Cavalcante, Hisla da Silva; Bastos, Cristiano Costa; http://lattes.cnpq.br/6385190604693576; http://lattes.cnpq.br/1092905152020419Realizing about diversity of nanostructures use in generating compounds with diversified and very precise geometries, making use of approaches that include differential geometry components seems a reasonable path. From this perspective, we employ electronic confinement in nanostructures through computational, intrinsic and extrinsic approaches, which allow preliminary studies in the development of new electronic devices of greater sophistication. This work, therefore, seeks to study the confinement of 1 and 2 electrons in one-dimensional structures (linear, circular, linear with curves and similar to paraboles), analyze their energy spectra, charge distributions from computer simulations and compare them with theoretical models. We present load distribution results that proved to be adequate for theoretical models.Item Modelos de química quântica aplicados à nanoestruturas(2018-08-13) Silva Filho, Franklin Ferreira da; Bastos, Cristiano Costa; Silva, Luiz Carlos Barbosa da; http://lattes.cnpq.br/1481188647500485; http://lattes.cnpq.br/6385190604693576; http://lattes.cnpq.br/0671142012284329Considering the remarkable versatility of nanostructures on generating compounds with varied and well-defined geometry, to study models that include elements of differential geometry seems to be a natural path. On this perspective, one of the possible analysis is the use of extrinsic Hamiltonians, which incorporate elements of the ambient that contains the physical system in the form of a potential term. This work aim to study the confinemnt on bidimensional structures (planes, cylinders, spheres and cones), to explore its Hamiltonians, energy spectra and seeks relationships with physical and chemical properties of equivalent nanomaterials via computational simulation. We present computational simulated electron density results that are consistent with the theoretical models, and we explore an application in the acidity-basicity control of nanostructures using their curvature.