Estudo do transporte eletrônico em nanoestruturas baseadas em carotenoides e tétrades com fulereno C60
In this work it is presented a theoretical study on the electronic structure of a fullerene molecule (C60) with junctions in four terminals based on groups electron donors. tetrathiafulvalene (TTF) – and groups acceptors of electrons – fenilpropanodinilla (FPP) and molecular devices based on Caro...
| Autor principal: | ALEIXO, Vicente Ferrer Pureza |
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| Grau: | Tese |
| Idioma: | por |
| Publicado em: |
Universidade Federal do Pará
2014
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| Assuntos: | |
| Acesso em linha: |
http://repositorio.ufpa.br/jspui/handle/2011/5594 |
| Resumo: |
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In this work it is presented a theoretical study on the electronic structure of a fullerene
molecule (C60) with junctions in four terminals based on groups electron donors.
tetrathiafulvalene (TTF) – and groups acceptors of electrons – fenilpropanodinilla
(FPP) and molecular devices based on Carotenoid derivatives. The transport
mechanism investigated for the carotenoids derivatives were utilized for better
understanding of Fowler-Nordheim (FN) and Millikan-Lauritsen (ML) plots for the
systems based in fullerene C60. In all cases it was possible to confirm that the Millikan-
Lauritsen (ML) analysis empirical is also sufficient to describe all aspects the transition
voltage spectroscopy (TVS). To study this class of systems, optimize the geometry
systematically and observe the electronic transfer calculated by Hartree-Fock and
Density Functional Theory (DFT). The results show through a detailed analysis of the
molecular charge rearrangement due to an external electric field shows that the charge
transport is directly on to the type of junction that this system is submitted of form
that the applied voltage suffices to create a saturation potential in the systems in
study: fullerene C60 with three terminals of tetrathiafulvalene and one terminal of
fenilpropanodinilla (C60-(TTF)3-FPP); fullerene C60 with four terminals of
fenilpropanodinilla (C60-(FPP)4). The particularity observed in C60-(FPP)4 is the
disposal of the structure to operate with rectifying character for the electronic transport
in the presence of orthogonal electric field to terminal data. The results show that we
have a Molecular rectifier that works as a macroscopic rectifier. |