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Título de Acceso Abierto

Adsorción de átomos sobre superficies y estudio de propiedades electrónicas para sistemas de baja dimensionalidad

Sandra Carolina Gómez Carrillo Pablo Guillermo Bolcatto Liliana María Gómez Rubén Oscar Weht Eduardo Albanesi Edith Catalina Goldberg

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Resumen/Descripción – provisto por el repositorio digital
This thesis is focused in two important aspects of surface physics and nanoscopic systems: the calculation of electronic properties low dimensional systems, used in electronic transport through of nanostructures; and the adsorption of atoms on metallic surfaces. In the electric transport through atomic or molecular junction is very important to know the contact forms and the crystalline orientation, since they can define channels of conduction. In this sense, we examine different geometries of contacts of palladium, pyramidal lead grown following (001) and (111) directions, and the surfaces Pd(001) and Pd(111). In the adsorption of atoms on metallic surfaces, we choose study theoreticaly the case of sulfur adsorbed on Au(111). This complex represents an active research area in which, depending on the coverage and the temperature, a very rich variety of superficial sulfur structures and adsorption properties are reported. The calculations have been done in the frame of the LDA for the exchange-correlation functional to the DFT applied to systems with or without translational periodicity. We use the FIREBALL code. This program, is a realization of a tight-binding DFT approach complemented with a molecular dynamic allowing calculations at temperatures different to cero. Complementary, we have improved the use and application to the own developed Bond-Pair model. Based in a Anderson’s model Hamiltonian (solved here whithin a Hartree-Fock approximation), the terms of the Hamiltonian are calculated from the atomic functions of each interacting agents, adsorbate-surface. In this case, the studying system was the adsorption of atoms to hydrogen on surfaces Al (111) and Al(001).
Palabras clave – provistas por el repositorio digital

Adsorption; Molecular Dynamic; DFT; reactivity indexes; Adsorción; Dinámica molecular; Índices de reactividad

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No requiere 2013 Biblioteca Virtual de la Universidad Nacional del Litoral (SNRD) acceso abierto

Información

Tipo de recurso:

tesis

Idiomas de la publicación

  • español castellano

País de edición

Argentina

Fecha de publicación